====== Index ======

  * **''%%---%%''** [[definition of Molpro input language#input format|link]] [[program control#ending a job (---)|link]]
  * **''%%***%%''** [[program control#starting a job (***)|link]]
  * **2nd Order Vibrational Perturbation Theory** [[vibrational perturbation theory (VPT2)|link]]
  * **''ACCURACY''** [[the SCF program#convergence threshold|link]] [[the MCSCF program MULTI#convergence thresholds|link]]
  * **''ACPF''** [[the MRCI program#coupled Pair Functional (ACPF, AQCC)|link]]
  * **''ACTIVE''** [[geometry optimization (OPTG)#defining active geometry parameters (ACTIVE)|link]]
  * **''ADD''** [[energy gradients#adding gradients (ADD)|link]] [[geometry optimization (OPTG)#adding CABS singles correction in CCSD(T)-F12 geometry optimization|link]] [[properties and expectation values#specification of multipole sites (ADD, DELETE)|link]] [[orbital merging#adding or replacing orbitals in the output set (ADD,REPLACE)|link]]
  * **''AIMS''** [[ab initio multiple spawning dynamics|link]]
  * **''ALTERN''** [[the VB program CASVB#Multi-step optimization|link]]
  * **''ANGULAR''** [[the density functional program#angular integration grid (ANGULAR)|link]]
  * **''AOINT''** [[integration#sorted integrals|link]]
  * **''AQCC''** [[the MRCI program#coupled Pair Functional (ACPF, AQCC)|link]]
  * **arrays** [[definition of Molpro input language#setting variables|link]]
  * **''ASYMP''** [[the density functional program#asymptotic correction for xc-potentials(ASYMP)|link]]
  * **Atomic mass** [[molecular geometry#redefining and printing atomic masses|link]]
  * **AVAS** [[automated construction of atomic valence active spaces|link]]
  * **basis**
    * **cartesian** [[basis input#cartesian and spherical harmonic basis functions|link]]
    * **spherical harmonic** [[basis input#cartesian and spherical harmonic basis functions|link]]
  * **''BASIS''** [[basis input#default basis sets|link]]
  * **basis set** [[basis input|link]]
    * **contraction** [[basis input#contracted set definitions|link]]
    * **even tempered** [[basis input#primitive set definition|link]]
    * **individual atoms** [[basis input#default basis sets for individual atoms|link]]
    * **primitive** [[basis input#primitive set definition|link]]
  * **BCCD** [[the closed shell CCSD program#brueckner coupled-cluster calculations, BCCD|link]]
  * **BDCD** [[the closed shell CCSD program#distinguishable cluster, DCD|link]]
  * **''BMAT''** [[geometry optimization (OPTG)#optimization coordinates (COORD)|link]]
  * **BQVCCD** [[the closed shell CCSD program#Quasi-variational coupled cluster, QVCCD|link]]
  * **BQVCCD(T)** [[the closed shell CCSD program#Quasi-variational coupled cluster, QVCCD|link]]
  * **''BRUECKNER''** [[the closed shell CCSD program#the BRUECKNER directive|link]]
  * **''CAHF''** [[the SCF program#local density fitting configuration-averaged Hartree-Fock (LDF-CAHF)|link]]
  * **''CANONICAL''** [[the MCSCF program MULTI#Pseudo-canonical orbitals|link]]
  * **''CANORB''** [[the MCSCF program MULTI#Pseudo-canonical orbitals|link]]
  * **''CAS-CI''** [[the MCSCF program MULTI#CAS-CI|link]]
  * **''CASPROJ''** [[the VB program CASVB#CASSCF-projected structure coefficients|link]]
  * **CASPT2-F12** [[explicitly correlated methods|link]]
  * **CASSCF** [[the MCSCF program MULTI|link]] [[the VB program CASVB|link]]
  * **''CASVB''** [[the VB program CASVB|link]]
  * **CCSD** [[the closed shell CCSD program#Coupled-cluster, CCSD|link]]
  * **''CCSD''** [[the closed shell CCSD program#Coupled-cluster, CCSD|link]] [[the MRCI program|link]]
  * **CCSD-F12** [[explicitly correlated methods|link]]
  * **''CCSD(T)''** [[the closed shell CCSD program#Coupled-cluster, CCSD|link]]
  * **''CEPA''** [[the MRCI program#coupled Electron Pair Approximation|link]]
  * **''CHARGE''** [[general program structure#defining the wavefunction|link]]
  * **''CHECK''** [[the closed shell CCSD program#Coupled-cluster, CCSD|link]] [[excited states with equation-of-motion CCSD (EOM-CCSD)|link]]
  * **CI** [[the MRCI program|link]]
  * **''CI''** [[the MRCI program|link]]
  * **''CIGUESS''** [[the MCSCF program MULTI#defining the starting CI coefficients|link]]
  * **''CI-PRO''** [[the MRCI program|link]]
  * **''CIREC''** [[the MRCI program|link]]
  * **CIS** [[excited states with equation-of-motion CCSD (EOM-CCSD)#excited states with CIS|link]]
  * **''CIS''** [[excited states with equation-of-motion CCSD (EOM-CCSD)#excited states with CIS|link]]
  * **CISD** [[the closed shell CCSD program#Singles-doubles configuration interaction, CISD|link]]
  * **''CISD''** [[the MRCI program|link]]
  * **''CIWEIGHTS''** [[the VB program CASVB#printing weights of the CASSCF wavefunction in the VB basis|link]]
  * **''CLEAR''** [[variables#clearing variables|link]]
  * **''CLEARALL''** [[variables#clearing variables|link]]
  * **''CLOSED''** [[general program structure#defining orbital subspaces|link]] [[the SCF program#specifying closed-shell orbitals|link]] [[the MCSCF program MULTI#Closed-shell orbitals|link]] [[the MRCI program#Closed-shell orbitals|link]]
  * **Cluster correction** [[the MRCI program#cluster corrections for multi-state MRCI|link]]
  * **''COEFFS''** [[the VB program CASVB#the COEFFS keyword|link]]
  * **, (comma)** [[definition of Molpro input language#input format|link]]
  * **! (comments in input)** [[definition of Molpro input language#input format|link]]
  * **''COMPRESS''** [[integration#sorted integrals|link]]
  * **''CON''** [[the MCSCF program MULTI#specifying orbital configurations|link]] [[the VB program CASVB#specifying orbital configurations|link]] [[the MRCI program#explicitly specifying reference configurations|link]]
  * **''CONFIG''** [[the MCSCF program MULTI#selecting the CI method|link]]
  * **''CONICAL''** [[geometry optimization (OPTG)#conical Intersection optimization (CONICAL)|link]]
  * **''COORD''** [[geometry optimization (OPTG)#optimization coordinates (COORD)|link]]
  * **coordinates** [[geometry optimization (OPTG)#optimization coordinates (COORD)|link]]
    * **B-matrix** [[geometry optimization (OPTG)#optimization coordinates (COORD)|link]]
    * **cartesian** [[geometry optimization (OPTG)#optimization coordinates (COORD)|link]]
    * **natural internal** [[geometry optimization (OPTG)#optimization coordinates (COORD)|link]]
    * **Z-Matrix** [[geometry optimization (OPTG)#optimization coordinates (COORD)|link]]
  * **''COPT''** [[the MCSCF program MULTI#special optimization parameters (old implementation)|link]]
  * **''CORE''** [[general program structure#defining orbital subspaces|link]] [[orbital localization#defining the core orbitals (CORE)|link]] [[the MRCI program#Frozen-core orbitals|link]] [[the full CI program#Frozen-core orbitals|link]]
  * **COSMO** [[the COSMO model|link]]
  * **''COUNTERPOISE''** [[molecular geometry#counterpoise calculations|link]]
  * **counterpoise calculation**
    * **automatic** [[molecular geometry#counterpoise calculations|link]]
  * **''COUPLED''** [[the MCSCF program MULTI#coupled optimization|link]]
  * **Cowan-Griffin** [[properties and expectation values#relativistic corrections|link]]
  * **CPHF** [[møller Plesset perturbation theory#CPHF for gradients, expectation values and polarizabilities|link]]
  * **''CPMCSCF''** [[the MCSCF program MULTI#gradients for SA-MCSCF|link]]
  * **''CPP''** [[core polarization potentials|link]]
  * **CPROP** [[excited states with equation-of-motion CCSD (EOM-CCSD)#First- and second-order properties for CCSD from expectation-value CC theory (XCCSD)|link]]
  * **CRD** [[molecular geometry#writing files for postprocessing(PUT)|link]]
  * **''CRIT''** [[the VB program CASVB#optimization criterion|link]]
  * **CUBE** [[Dump density or orbital values (CUBE)|link]]
  * **''CUT''** [[geometry optimization (OPTG)#setting a cut parameter (CUT)|link]]
  * **Darwin** [[properties and expectation values#relativistic corrections|link]]
  * **''DATA''** [[general program structure#data set manipulation|link]] [[file handling#DATA|link]]
  * **Databases** [[post-processing of output and databases#databases|link]]
  * **Davidson correction** [[the MRCI program#cluster corrections for multi-state MRCI|link]]
  * **DCSD** [[the closed shell CCSD program#distinguishable cluster, DCD|link]]
  * **DCSD-F12** [[explicitly correlated methods|link]]
  * **''DDR''** [[non adiabatic coupling matrix elements|link]]
  * **Default procedures** [[general program structure#default procedures|link]]
  * **''DELETE''** [[file handling#DELETE|link]] [[properties and expectation values#specification of multipole sites (ADD, DELETE)|link]]
  * **''DELOCAL''** [[orbital localization#delocalization of orbitals (DELOCAL)|link]]
  * **''DELSTRUC''** [[the VB program CASVB#deleting structures from the optimization|link]]
  * **''DEMC''** [[energy gradients#difference gradients for SA-MCSCF (DEMC)|link]]
  * **''DENSITY''** [[general program structure#selecting orbitals and density matrices (ORBITAL, DENSITY)|link]] [[the density functional program#density source (DENSITY, ODENSITY)|link]] [[orbital localization#selecting a density matrix (DENSITY)|link]] [[properties and expectation values#defining the density matrix (DENSITY)|link]]
  * **Density fitting** [[density fitting|link]]
  * **Density matrices** [[general program structure#selecting orbitals and density matrices (ORBITAL, DENSITY)|link]]
  * **DF-LMP2** [[PAO-based local correlation treatments#Density-fitted LMP2 (DF-LMP2), LDCSD (DF-LDCSD), and coupled cluster (DF-LCCSD(T0))|link]]
  * **DF-MP2** [[møller Plesset perturbation theory#Density-fitting MP2 (DF-MP2, RI-MP2)|link]]
  * **DF-MP2-F12** [[explicitly correlated methods|link]]
  * **''DF-RKS''** [[the density functional program|link]]
  * **DF-RMP2-F12** [[explicitly correlated methods|link]]
  * **DFT** [[the density functional program|link]]
  * **''DFTBLOCK''** [[the density functional program#grid blocking factor (DFTBLOCK)|link]]
  * **TDDFT** [[Time-dependent density functional theory|link]]
  * **''DFTDUMP''** [[the density functional program#dump integrand values(DFTDUMP)|link]]
  * **DFT Embedding** [[projection-based WF-in-DFT embedding|link]]
  * **''DFTFACTOR''** [[the density functional program#exact exchange computation (EXCHANGE)|link]]
  * **''DFTTHRESH''** [[the density functional program#thresholds (DFTTHRESH)|link]]
  * **''DF-UKS''** [[the density functional program|link]]
  * **''DH''** [[the density functional program#Double-hybrid functionals (DH, DSDH)|link]]
  * **Diabatization** [[quasi-diabatization|link]]
  * **''Difference gradients''** [[the MCSCF program MULTI#difference gradients for SA-MCSCF|link]]
  * **''DIIS''** [[the closed shell CCSD program#the DIIS directive|link]] [[the MCSCF program MULTI#special optimization parameters (old implementation)|link]]
  * **''DIP''** [[properties and expectation values#dipole fields (DIP)|link]]
  * **''DIP+''** [[properties and expectation values#dipole fields (DIP)|link]]
  * **dipole field** [[properties and expectation values#dipole fields (DIP)|link]]
  * **''DIRECT''** [[integration#INTEGRAL-DIRECT CALCULATIONS (GDIRECT)|link]] [[the SCF program#direct SCF|link]]
  * **DISPCORR** [[the density functional program#empirical damped dispersion correction|link]]
  * **dispersion correction** [[the density functional program#nonlocal DFT (NLDFT)|link]]
  * **distributed multipole analysis** [[properties and expectation values#distributed multipole analysis|link]]
  * **''DM''** [[møller Plesset perturbation theory#saving the density matrix|link]] [[the closed shell CCSD program#saving the density matrix|link]] [[the MCSCF program MULTI#saving the density matrix|link]] [[the MRCI program#saving the density matrix|link]]
  * **''DMA''** [[properties and expectation values#calling the DMA program (DMA)|link]]
  * **''DO''** [[program control#DO loops (DO/ENDDO)|link]]
  * **DO loops** [[program control#DO loops (DO/ENDDO)|link]]
  * **''DONT''** [[the MCSCF program MULTI#disabling the optimization|link]]
  * **dual basis sets** [[the closed shell CCSD program#dual basis set calculations|link]]
  * **''DUMMY''** [[molecular geometry#dummy centres|link]]
  * **''DUMMY-ATOM''** [[molecular geometry#Z-matrix input|link]]
  * **''DUMP''** [[the full CI program#interface to other programs|link]]
  * **Dynamics** [[ab initio multiple spawning dynamics|link]]
  * **''ECP''** [[effective core potentials|link]]
  * **ECP**
    * **library** [[effective core potentials#input from ECP library|link]]
  * **effective core potential** [[effective core potentials|link]]
  * **Electronic-vibrational spectra** [[Franck-Condon calculations#ELECTRONIC-VIBRATIONAL SPECTRA (EVSPEC)|link]]
  * **''ELSEIF''** [[program control#IF statements|link]]
  * **Embedded many-body** [[embedded many-body expansions|link]]
  * **''ENDDO''** [[program control#DO loops (DO/ENDDO)|link]]
  * **''ENDIF''** [[program control#IF statements|link]]
  * **; (end of input record)** [[definition of Molpro input language#input format|link]]
  * **''ENDZ''** [[molecular geometry#Z-matrix input|link]]
  * **''EOM''** [[excited states with equation-of-motion CCSD (EOM-CCSD)|link]] [[local methods for excited states|link]]
  * **EOM-CCSD** [[excited states with equation-of-motion CCSD (EOM-CCSD)|link]]
  * **''EOMPAR''** [[excited states with equation-of-motion CCSD (EOM-CCSD)#options for EOMPAR card|link]]
  * **''EOMPRINT''** [[excited states with equation-of-motion CCSD (EOM-CCSD)#options for EOMPRINT card|link]]
  * **''ERASE''** [[file handling#ERASE|link]]
  * **''EVSPEC''** [[Franck-Condon calculations#ELECTRONIC-VIBRATIONAL SPECTRA (EVSPEC)|link]]
  * **Examples** [[introductory examples|link]]
  * **''EXCHANGE''** [[the density functional program#exact exchange computation (EXCHANGE)|link]]
  * **''EXPEC''** [[program control#One-electron operators and expectation values (GEXPEC)|link]] [[the SCF program#expectation values|link]] [[møller Plesset perturbation theory#expectation values for MP3|link]] [[the closed shell CCSD program#expectation values|link]] [[explicitly correlated methods#expectation values for MP2-F12 and CCSD(T)-F12|link]] [[the MCSCF program MULTI#matrix elements over one-electron operators|link]] [[the MRCI program#one electron properties|link]]
  * **''EXPEC2''** [[the MCSCF program MULTI#matrix elements over two-electron operators|link]]
  * **Expectation values** [[program control#One-electron operators and expectation values (GEXPEC)|link]] [[møller Plesset perturbation theory#expectation values for MP3|link]] [[the closed shell CCSD program#expectation values|link]] [[explicitly correlated methods#expectation values for MP2-F12 and CCSD(T)-F12|link]]
  * **Explicit correlation** [[explicitly correlated methods|link]]
  * **Explicitly correlated methods** [[explicitly correlated methods|link]]
  * **Expressions** [[definition of Molpro input language#expressions|link]]
  * **Extended PES generator** [[PES generators#EXTENDED PES GENERATOR (XSURF)|link]]
  * **''EXTRA''** [[orbital merging#defining extra symmetries (EXTRA)|link]]
  * **extrapolate** [[basis set extrapolation|link]]
  * **EXX** [[the density functional program#exact exchange Kohn-Sham methods|link]]
  * **''FCI''** [[the full CI program|link]]
  * **''FCON''** [[Franck-Condon calculations#FRANCK-CONDON FACTORS (FCON)|link]]
  * **''FIELD''** [[properties and expectation values#general fields (FIELD)|link]]
  * **''FIELD+''** [[properties and expectation values#general fields (FIELD)|link]]
  * **''FILE''** [[file handling#FILE|link]]
  * **Files** [[general program structure#files|link]]
  * **''FIRST-ORDER''** [[the MCSCF program MULTI#First-order MCSCF (for large molecules)|link]]
  * **''FIXORB''** [[the VB program CASVB#freezing orbitals in the optimization|link]]
  * **''FIXSTRUC''** [[the VB program CASVB#freezing structure coefficients in the optimization|link]]
  * **FMS** [[ab initio multiple spawning dynamics|link]]
  * **''FO''** [[the MCSCF program MULTI#First-order MCSCF (for large molecules)|link]]
  * **''FOCK''** [[orbital localization#selecting the fock matrix (FOCK)|link]] [[the MRCI program#canonicalizing external orbitals|link]]
  * **''FORCE''** [[energy gradients#analytical energy gradients|link]]
  * **fractional orbital occupation** [[the density functional program#fractional orbital occupation calculations|link]]
  * **Franck-Condon calculations** [[Franck-Condon calculations|link]]
  * **Franck-Condon factors** [[Franck-Condon calculations#FRANCK-CONDON FACTORS (FCON)|link]]
  * **''FREEZE''** [[the MCSCF program MULTI#freezing orbitals|link]]
  * **''FREQUENCIES''** [[harmonic vibrational frequencies (FREQUENCIES)|link]]
  * **frequencies** [[harmonic vibrational frequencies (FREQUENCIES)|link]]
    * **energy variables** [[harmonic vibrational frequencies (FREQUENCIES)#numerical hessian using energy variables (VARIABLE)|link]]
  * **''FROZEN''** [[general program structure#defining orbital subspaces|link]] [[the MCSCF program MULTI#Frozen-core orbitals|link]]
  * **''FULL''** [[the VB program CASVB#orthogonality constraints|link]]
  * **Full CI** [[the full CI program|link]]
  * **''G1''** [[multireference Rayleigh Schrödinger perturbation theory#modified Fock-operators in the zeroth-order Hamiltonian.|link]]
  * **Gaussian** [[molecular geometry#writing files for postprocessing(PUT)|link]]
  * **''GDIRECT''** [[integration#INTEGRAL-DIRECT CALCULATIONS (GDIRECT)|link]]
  * **''GENERAL''** [[properties and expectation values#linear molecules (LINEAR, GENERAL)|link]]
  * **geometry** [[molecular geometry#geometry specifications|link]]
  * **''GEOMETRY''** [[molecular geometry#geometry specifications|link]]
    * **Geometry files** [[molecular geometry#geometry Files|link]]
    * **Writing CRD files** [[molecular geometry#writing files for postprocessing(PUT)|link]]
    * **Writing Gaussian input** [[molecular geometry#writing files for postprocessing(PUT)|link]]
    * **Writing MOLDEN input** [[molecular geometry#writing files for postprocessing(PUT)|link]]
    * **Writing XMol files** [[molecular geometry#writing files for postprocessing(PUT)|link]]
    * **XYZ input** [[molecular geometry#XYZ input|link]]
    * **Z-matrix** [[molecular geometry#Z-matrix input|link]]
  * **geometry optimization** [[geometry optimization (OPTG)|link]]
    * **automatic** [[geometry optimization (OPTG)|link]]
    * **conical intersection** [[geometry optimization (OPTG)#conical Intersection optimization (CONICAL)|link]]
    * **convergence criteria** [[geometry optimization (OPTG)#options to modify convergence criteria|link]]
    * **counterpoise correction** [[geometry optimization (OPTG)#optimizing counterpoise corrected energies|link]]
    * **DIIS method** [[geometry optimization (OPTG)#selecting the optimization method (METHOD)|link]]
    * **energy variables** [[geometry optimization (OPTG)#optimizing energy variables (VARIABLE)|link]]
    * **F12 methods with CABS singles correction** [[geometry optimization (OPTG)#adding CABS singles correction in CCSD(T)-F12 geometry optimization|link]]
    * **quadratic steepest descent method** [[geometry optimization (OPTG)#reaction path following options (OPTION)|link]]
    * **rational function method** [[geometry optimization (OPTG)#selecting the optimization method (METHOD)|link]]
    * **saddle point** [[geometry optimization (OPTG)#transition state (saddle point) optimization (ROOT)|link]]
    * **transition state** [[geometry optimization (OPTG)#transition state (saddle point) optimization (ROOT)|link]]
  * **''GEXPEC''** [[program control#One-electron operators and expectation values (GEXPEC)|link]]
  * **''GOTO''** [[program control#GOTO commands|link]]
  * **''GPARAM''** [[file handling#molpro system parameters (GPARAM)|link]]
  * **''GPRINT''** [[program control#global Print Options (GPRINT/NOGPRINT)|link]]
  * **gradients** [[explicitly correlated methods#analytical gradients for MP2-F12 and CCSD(T)-F12|link]] [[the full CI program#example|link]]
  * **''GRADTYP''** [[energy gradients#analytical energy gradients|link]]
  * **''GRID''** [[the density functional program#numerical integration grid control (GRID)|link]]
  * **''GRIDGRAD''** [[energy gradients#using grid weight derivatives for DFT gradients (GRIDGRAD)|link]]
  * **''GRIDPRINT''** [[the density functional program#grid printing (GRIDPRINT)|link]]
  * **''GRIDSAVE''** [[the density functional program#grid caching (GRIDSAVE, NOGRIDSAVE)|link]]
  * **''GRIDSYM''** [[the density functional program#grid symmetry (GRIDSYM,NOGRIDSYM)|link]]
  * **''GRIDTHRESH''** [[the density functional program#target quadrature accuracy (GRIDTHRESH)|link]]
  * **Grid to grid transformations** [[PES transformations#grid to grid transformations (VGRID)|link]]
  * **''GROUP''** [[orbital localization#defining groups of orbitals (GROUP, OFFDIAG)|link]] [[the VB program CASVB#orthogonality constraints|link]]
  * **''GTHRESH''** [[program control#global Thresholds (GTHRESH)|link]]
  * **''GUESS''** [[the VB program CASVB#specifying a guess|link]]
  * **''HAMILTONIAN''** [[integration#imported hamiltonian|link]]
  * **Help** [[general program structure#molpro help|link]]
  * **''HESS''** [[the MCSCF program MULTI#MCSCF hessians|link]]
  * **''HESS\_EIG''** [[the MCSCF program MULTI#orbital Hessian eigenvalues|link]]
  * **''HESSELEM''** [[geometry optimization (OPTG)#hessian elements (HESSELEM)|link]]
  * **HESSIAN** [[the MCSCF program MULTI#MCSCF hessians|link]]
  * **hessian** [[geometry optimization (OPTG)#hessian elements (HESSELEM)|link]]
    * **elements** [[geometry optimization (OPTG)#hessian elements (HESSELEM)|link]]
    * **model** [[geometry optimization (OPTG)#hessian approximations (HESSIAN)|link]]
    * **numerical** [[geometry optimization (OPTG)#numerical Hessian (NUMHESS)|link]]
  * **''HESSIAN''** [[geometry optimization (OPTG)#hessian approximations (HESSIAN)|link]]
  * **''HF''** [[the SCF program|link]]
  * **''HF-SCF''** [[the SCF program|link]]
  * **Hints** [[how to read this manual|link]]
  * **ibba** [[intrinsic basis bonding analysis (IAO/IBO)|link]]
  * **''IF''** [[program control#IF statements|link]]
  * **IF blocks** [[program control#IF statements|link]]
  * **Imported hamiltonian** [[integration#imported hamiltonian|link]]
  * **''INACTIVE''** [[geometry optimization (OPTG)#defining inactive geometry parameters (INACTIVE)|link]]
  * **''INCLUDE''** [[definition of Molpro input language#input format|link]] [[program control#including secondary input files (INCLUDE)|link]]
  * **Indexed Variables** [[variables#indexed Variables (Vectors)|link]]
  * **''INDIVIDUAL''** [[properties and expectation values#populations of basis functions (INDIVIDUAL)|link]]
  * **''INIT''** [[orbital merging#initialization of a new output set (INIT)|link]]
  * **input format** [[definition of Molpro input language#input format|link]]
  * **input structure** [[general program structure#input structure|link]]
  * **''INSTANTON''** [[instantons|link]]
  * **Integral-direct** [[integration#INTEGRAL-DIRECT CALCULATIONS (GDIRECT)|link]]
  * **integrals** [[integration|link]]
  * **''INTOPT''** [[the MCSCF program MULTI#special optimization parameters (old implementation)|link]]
  * **Intrinsic functions** [[definition of Molpro input language#intrinsic functions|link]]
  * **intrinsic reaction coordinate** [[geometry optimization (OPTG)#reaction path following options (OPTION)|link]]
  * **Introductory examples** [[introductory examples|link]]
  * **''IPOL''** [[the SCF program#interpolation|link]]
  * **''IPRINT''** [[the MCSCF program MULTI#print options|link]]
  * **IRC** [[geometry optimization (OPTG)#reaction path following options (OPTION)|link]]
  * **''IRREPS''** [[the VB program CASVB#the IRREPS keyword|link]]
  * **Isotope mass** [[molecular geometry#redefining and printing atomic masses|link]]
  * **Keywords** [[general program structure#summary of keywords known to the controlling program|link]]
  * **''KS''** [[the density functional program|link]]
  * **ksrpa** [[Kohn-Sham random-phase approximation|link]]
  * **''KS-SCF''** [[the density functional program|link]]
  * **''LABEL''** [[program control#labels (LABEL)|link]]
  * **''LATTICE''** [[molecular geometry#lattice of point charges|link]]
  * **LCC2** [[local methods for excited states|link]]
  * **LCCSD** [[PAO-based local correlation treatments|link]]
  * **LDCSD** [[PAO-based local correlation treatments|link]]
  * **''LDF-HF''** [[the SCF program#local density fitting Hartree-Fock|link]]
  * **LHF** [[the density functional program#local Hartree-Fock (LHF) method|link]]
  * **libmol** [[basis input#the basis set library|link]]
  * **LIBMOL** [[effective core potentials#input from ECP library|link]]
  * **library** [[effective core potentials#input from ECP library|link]]
  * **''LIMIT''** [[properties and expectation values#maximum rank of multipoles (LIMIT)|link]]
  * **''LINEAR''** [[properties and expectation values#linear molecules (LINEAR, GENERAL)|link]]
  * **''LINESEARCH''** [[geometry optimization (OPTG)#line searching (LINESEARCH)|link]]
  * **LMP2** [[PAO-based local correlation treatments|link]]
  * **''LOCAL''** [[the MCSCF program MULTI#localized orbitals|link]]
  * **Local correlation** [[PAO-based local correlation treatments|link]]
  * **Local Hartree-Fock** [[the density functional program#local Hartree-Fock (LHF) method|link]]
  * **''LOCALI''** [[orbital localization|link]]
  * **Localization space** [[orbital localization#selecting the orbital space|link]]
  * **''LOCAO''** [[orbital localization#localizing AOs(LOCAO)|link]]
  * **''LOCORB''** [[the MCSCF program MULTI#localized orbitals|link]]
  * **loops** [[general program structure#multiple passes through the input|link]]
  * **''LQUANT''** [[the MCSCF program MULTI#projection to specific Lambda states in linear molecules|link]]
  * **LT-DF-LCC2** [[local methods for excited states|link]]
  * **Macros in string variables** [[variables#macro definitions using string variables|link]]
  * **''MASS''** [[molecular geometry#redefining and printing atomic masses|link]]
  * **Mass-velocity** [[properties and expectation values#relativistic corrections|link]]
  * **Matrix operations** [[matrix operations|link]]
  * **''MATROP''** [[matrix operations|link]]
  * **''MAXDAV''** [[the MRCI program#restricting numbers of expansion vectors|link]]
  * **''MAXITER''** [[the SCF program#maximum number of iterations|link]] [[the MCSCF program MULTI#maximum number of iterations|link]] [[the VB program CASVB#number of iterations|link]] [[the MRCI program#maximum number of iterations|link]]
  * **MCSCF** [[the MCSCF program MULTI|link]]
  * **''MCSCF''** [[the MCSCF program MULTI#structure of the input|link]] [[energy gradients#MCSCF gradients (MCSCF)|link]]
  * **MCSCF hessian** [[the MCSCF program MULTI#MCSCF hessians|link]]
  * **''MEMORY''** [[program control#allocating dynamic memory (MEMORY)|link]]
  * **Memory allocation** [[general program structure#memory allocation|link]]
  * **''MERGE''** [[orbital merging|link]]
  * **''METHOD''** [[geometry optimization (OPTG)#selecting the optimization method (METHOD)|link]]
  * **Minimize** [[minimization of functions|link]]
  * **''MOLDEN''** [[molecular geometry#visualization of results using Molden|link]]
  * **''molpro''** [[running Molpro|link]]
  * **Molpro2000** [[recent changes#features that were new in MOLPRO2000|link]]
  * **Molpro2002** [[recent changes#new features of MOLPRO2002.6|link]]
  * **Molpro2006.1** [[recent changes#new features of MOLPRO2006.1|link]]
  * **Molpro2008.1** [[recent changes#new features of MOLPRO2008.1|link]]
  * **Molpro2009.1** [[recent changes#new features of MOLPRO2009.1|link]]
  * **Molpro2012.1** [[recent changes#new features of MOLPRO2012.1|link]]
  * **Molpro2015.1** [[recent changes#new features of MOLPRO2015.1|link]]
  * **Molpro2018.1** [[recent changes#new features of MOLPRO2018.1|link]]
  * **Molpro2019.2** [[recent changes#new features of MOLPRO2019.2|link]]
  * **Molpro98** [[recent changes#features that were new in MOLPRO2000|link]]
  * **molpro\_basis** [[basis input#the basis set library|link]]
  * **Molpro help** [[general program structure#molpro help|link]]
  * **''MOVE''** [[orbital merging#moving orbitals to the output set (MOVE)|link]]
  * **MP2** [[møller Plesset perturbation theory|link]]
  * **MP2C** [[symmetry-adapted intermolecular perturbation theory#MP2-coupled (MP2C)|link]]
  * **MP2 coupled** [[symmetry-adapted intermolecular perturbation theory#MP2-coupled (MP2C)|link]]
  * **MP2-F12** [[explicitly correlated methods|link]]
  * **MP2-R12** [[explicitly correlated methods|link]]
  * **MP3** [[møller Plesset perturbation theory|link]]
  * **MP4** [[møller Plesset perturbation theory|link]]
  * **MPP** [[running Molpro on parallel computers|link]]
  * **MPP systems** [[running Molpro on parallel computers|link]]
  * **MRCI** [[the MRCI program|link]]
  * **''MRCI''** [[the MRCI program|link]]
  * **MRCI-F12** [[explicitly correlated methods|link]]
  * **''MRCI-F12''** [[the MRCI program|link]]
  * **Mulliken analysis** [[properties and expectation values#mulliken population analysis|link]]
  * **''MULTI''** [[the MCSCF program MULTI#structure of the input|link]]
  * **multireference PT** [[the NEVPT2 program#general considerations|link]]
  * **''NACM''** [[the MCSCF program MULTI#Non-adiabatic coupling matrix elements for SA-MCSCF|link]] [[energy gradients#Non-adiabatic coupling matrix elements (NACM)|link]]
  * **NACME** [[the MCSCF program MULTI#Non-adiabatic coupling matrix elements for SA-MCSCF|link]] [[non adiabatic coupling matrix elements|link]]
  * **''NATORB''** [[møller Plesset perturbation theory#natural orbitals|link]] [[the closed shell CCSD program#natural orbitals|link]] [[the MCSCF program MULTI#natural orbitals|link]] [[the MRCI program#natural orbitals|link]]
  * **Natural Bond Orbital analysis** [[properties and expectation values#natural Bond Orbital Analysis|link]]
  * **''NBO''** [[orbital localization|link]] [[properties and expectation values#calling the Natural Bond Orbital analysis program (NBO)|link]]
  * **''NELEC''** [[general program structure#defining the wavefunction|link]]
  * **NEVPT2** [[the NEVPT2 program#general considerations|link]]
  * **NLDFT** [[the density functional program#nonlocal DFT (NLDFT)|link]]
  * **''NOCASPROJ''** [[the VB program CASVB#CASSCF-projected structure coefficients|link]]
  * **''NOCHECK''** [[the closed shell CCSD program#Coupled-cluster, CCSD|link]] [[excited states with equation-of-motion CCSD (EOM-CCSD)|link]]
  * **''NOENEST''** [[the SCF program#sanity check on the energy|link]]
  * **''NOEXC''** [[the MRCI program#restriction of classes of excitations|link]]
  * **''NOEXTRA''** [[the MCSCF program MULTI#disabling the extra symmetry mechanism|link]]
  * **''NOGPRINT''** [[program control#global Print Options (GPRINT/NOGPRINT)|link]]
  * **''NOGRIDSAVE''** [[the density functional program#grid caching (GRIDSAVE, NOGRIDSAVE)|link]]
  * **''NOGRIDSYM''** [[the density functional program#grid symmetry (GRIDSYM,NOGRIDSYM)|link]]
  * **Non-adiabatic coupling** [[the MCSCF program MULTI#Non-adiabatic coupling matrix elements for SA-MCSCF|link]] [[non adiabatic coupling matrix elements|link]] [[quasi-diabatization|link]]
  * **''NONLINEAR''** [[the MCSCF program MULTI#special optimization parameters (old implementation)|link]]
  * **nonlocal DFT** [[the density functional program#nonlocal DFT (NLDFT)|link]]
  * **''NONUCLEAR''** [[properties and expectation values#omitting nuclear contributions (NONUCLEAR)|link]]
  * **''NOORDER''** [[orbital localization#no reordering (NOORDER)|link]]
  * **''NOPAIR''** [[the MRCI program#restriction of classes of excitations|link]]
  * **''NOSINGLE''** [[the MRCI program#restriction of classes of excitations|link]]
  * **''NOSYMPROJ''** [[the VB program CASVB#the SYMPROJ keyword|link]]
  * **''NUMERICAL''** [[energy gradients#numerical gradients|link]] [[geometry optimization (OPTG)#numerical gradients (NUMERICAL)|link]]
  * **Numerical gradients** [[energy gradients#numerical gradients|link]]
  * **''NUMHES''** [[geometry optimization (OPTG)#numerical Hessian (NUMHESS)|link]]
  * **''OCC''** [[general program structure#defining orbital subspaces|link]] [[the SCF program#defining the number of occupied orbitals in each symmetry|link]] [[orbital localization#defining the occupied space (OCC)|link]] [[the MCSCF program MULTI#occupied orbitals|link]] [[the MRCI program#occupied orbitals|link]] [[the full CI program#occupied orbitals|link]]
  * **ODCD** [[the closed shell CCSD program#distinguishable cluster, DCD|link]]
  * **OEP** [[the density functional program#exact exchange Kohn-Sham methods|link]]
  * **''OFFDIAG''** [[orbital localization#localization between groups (OFFDIAG)|link]]
  * **''OFFSET''** [[orbital merging#defining offsets in the output set (OFFSET)|link]]
  * **''OPEN''** [[the SCF program#specifying open-shell orbitals|link]]
  * **''OPTG''** [[geometry optimization (OPTG)|link]]
  * **''OPTIM''** [[the VB program CASVB#defining several optimizations|link]]
  * **''OPTION''** [[the MRCI program#miscellaneous options|link]] [[multireference Rayleigh Schrödinger perturbation theory#further options for CASPT2 and CASPT3|link]] [[geometry optimization (OPTG)#reaction path following options (OPTION)|link]]
  * **OQVCCD** [[the closed shell CCSD program#Quasi-variational coupled cluster, QVCCD|link]]
  * **OQVCCD(T)** [[the closed shell CCSD program#Quasi-variational coupled cluster, QVCCD|link]]
  * **''ORB''** [[the VB program CASVB#orbital guess|link]]
  * **''ORBIT''** [[the full CI program#defining the orbitals|link]]
  * **''ORBITAL''** [[general program structure#selecting orbitals and density matrices (ORBITAL, DENSITY)|link]] [[the SCF program#saving the final orbitals|link]] [[orbital localization#defining reference orbitals (REFORB)|link]] [[the MCSCF program MULTI#saving the final orbitals|link]] [[the MRCI program#defining the orbitals|link]] [[energy gradients#defining the orbitals for SCF gradients (ORBITAL)|link]] [[properties and expectation values#orbital analysis (ORBITAL)|link]] [[orbital merging#defining the input orbitals (ORBITAL)|link]]
  * **orbital localization** [[orbital localization|link]]
  * **orbital manipulation** [[orbital merging|link]]
  * **orbitals**
    * **closed**
      * **CI** [[the MRCI program#Closed-shell orbitals|link]]
      * **MCSCF** [[the MCSCF program MULTI#Closed-shell orbitals|link]]
    * **closed shell** [[general program structure#defining orbital subspaces|link]]
    * **core** [[general program structure#defining orbital subspaces|link]]
      * **CI** [[the MRCI program#Frozen-core orbitals|link]]
      * **FCI** [[the full CI program#Frozen-core orbitals|link]]
    * **frozen** [[general program structure#defining orbital subspaces|link]]
      * **MCSCF** [[the MCSCF program MULTI#freezing orbitals|link]]
    * **internal** [[general program structure#defining orbital subspaces|link]]
      * **CI** [[the MRCI program#occupied orbitals|link]]
    * **occupied** [[general program structure#defining orbital subspaces|link]]
      * **CI** [[the MRCI program#occupied orbitals|link]]
      * **FCI** [[the full CI program#occupied orbitals|link]]
      * **MCSCF** [[the MCSCF program MULTI#occupied orbitals|link]]
  * **Orbitals** [[general program structure#selecting orbitals and density matrices (ORBITAL, DENSITY)|link]]
  * **orbital spaces** [[general program structure#defining orbital subspaces|link]]
  * **''ORBPERM''** [[the VB program CASVB#permuting orbitals|link]]
  * **''ORBPRINT''** [[the SCF program#print options|link]] [[the MCSCF program MULTI#print options|link]]
  * **''ORBREL''** [[the VB program CASVB#symmetry relations between orbitals|link]]
  * **''ORTH''** [[the SCF program#reorthonormalization of the orbitals|link]] [[the VB program CASVB#orthogonality constraints|link]] [[orbital merging#symmetric orthonormalization (ORTH)|link]]
  * **''ORTHCON''** [[the VB program CASVB#orthogonality constraints|link]]
  * **''PAIR''** [[the MRCI program#specifying correlation of orbital pairs|link]]
  * **''PAIRS''** [[the VB program CASVB#orthogonality constraints|link]] [[the MRCI program#specifying correlation of orbital pairs|link]]
  * **Parallel** [[running Molpro on parallel computers|link]]
  * **''PARAM''** [[the MRCI program#miscellaneous parameters|link]]
  * **PBC** [[periodic-boundary conditions|link]]
  * **Periodic boundary conditions** [[periodic-boundary conditions|link]]
  * **PES generators** [[PES generators|link]]
  * **''PESTRANS''** [[PES transformations#transformation of the coordinate system (PESTRANS)|link]]
  * **Plotting** [[molecular geometry#visualization of results using Molden|link]]
  * **''PLUGIN''** [[general program structure#plugins|link]]
  * **Plugins** [[general program structure#plugins|link]]
  * **Polarizabilities** [[møller Plesset perturbation theory#polarizabilities and second-order properties for MP2|link]]
  * **''POLARIZABILITY''** [[the SCF program#polarizabilities|link]]
  * **''POLY''** [[PES transformations#analytical representations (POLY)|link]]
  * **Polynomial representations** [[PES transformations#analytical representations (POLY)|link]]
  * **''POP''** [[properties and expectation values#calling the population analysis program (POP)|link]]
  * **population analysis** [[properties and expectation values#natural Bond Orbital Analysis|link]]
  * **''POTENTIAL''** [[the density functional program#Exchange-correlation potential (POTENTIAL)|link]]
  * **Potential energy surfaces** [[PES generators#POTENTIAL ENERGY SURFACES (SURF)|link]]
  * **''PRINT''** [[orbital localization#printing options (PRINT)|link]] [[the MCSCF program MULTI#print options|link]] [[the VB program CASVB#controlling the amount of output|link]] [[the MRCI program#print options|link]] [[the full CI program#printing options|link]] [[geometry optimization (OPTG)#printing options (PRINT)|link]] [[properties and expectation values#printing options|link]] [[orbital merging#printing options (PRINT)|link]] [[matrix operations#printing matrices (PRINT)|link]]
  * **''PROC''** [[program control#procedures (PROC/ENDPROC)|link]]
  * **Procedures** [[general program structure#default procedures|link]] [[program control#procedures (PROC/ENDPROC)|link]]
  * **program structure** [[general program structure|link]]
  * **''PROJECT''** [[the MRCI program#projected excited state calculations|link]] [[orbital merging#projecting orbitals (PROJECT)|link]]
  * **properties** [[properties and expectation values|link]]
    * **CI** [[the MRCI program#one electron properties|link]]
    * **MCSCF** [[the MCSCF program MULTI#calculating expectation values|link]]
  * **''PROPERTY''** [[properties and expectation values#calling the property program (PROPERTY)|link]]
  * **pseudopotential** [[effective core potentials|link]]
  * **''PSPACE''** [[the MCSCF program MULTI#selecting the primary configuration set|link]] [[the MRCI program#selecting the primary configuration set|link]]
  * **''PUNCH''** [[file handling#assigning punch files (PUNCH)|link]]
  * **''PUT''** [[molecular geometry#writing files for postprocessing(PUT)|link]]
  * **QCI** [[the closed shell CCSD program#quadratic configuration interaction, QCI|link]]
  * **''QCI''** [[the MRCI program|link]]
  * **QM/MM** [[instantons#how to use the scripts|link]]
  * **''QUAD''** [[properties and expectation values#quadrupole fields (QUAD)|link]]
  * **''QUAD+''** [[properties and expectation values#quadrupole fields (QUAD)|link]]
  * **quadrupole field** [[properties and expectation values#quadrupole fields (QUAD)|link]]
  * **QVCCD** [[the closed shell CCSD program#Quasi-variational coupled cluster, QVCCD|link]]
  * **''RADIAL''** [[the density functional program#radial integration grid (RADIAL)|link]]
  * **''RADIUS''** [[properties and expectation values#defining the radius of multipole sites (RADIUS)|link]]
  * **random-phase approximation** [[the density functional program#Random-phase approximation|link]]
  * **''RANGEHYBRID''** [[the density functional program#rangehybrid methods (RANGEHYBRID)|link]]
  * **Rates** [[instantons|link]]
  * **RCCSD** [[open-shell coupled cluster theories|link]]
  * **RDCSD** [[open-shell coupled cluster theories|link]]
  * **RDCSD-F12** [[explicitly correlated methods|link]]
  * **reaction path** [[geometry optimization (OPTG)#reaction path following options (OPTION)|link]]
  * **''READ''** [[the VB program CASVB#read orbitals or structure coefficients|link]]
  * **''READPUN''** [[general program structure#files|link]]
  * **''READVAR''** [[variables#reading variables from an external file|link]]
  * **records** [[general program structure#records|link]]
  * **''REF''** [[the MRCI program#additional reference symmetries|link]]
  * **References** [[references|link]]
  * **''REFSTATE''** [[the MRCI program#defining reference state numbers|link]]
  * **''REL''** [[properties and expectation values#relativistic corrections|link]]
  * **Relativistic corrections** [[properties and expectation values#relativistic corrections|link]]
  * **''RELAX''** [[excited states with equation-of-motion CCSD (EOM-CCSD)#options for EOM|link]]
  * **''RESTART''** [[general program structure#restart|link]] [[program control#restarting a job (RESTART)|link]]
  * **''RESTRICT''** [[the MCSCF program MULTI#occupation restrictions|link]] [[the MRCI program#occupation restrictions|link]]
  * **''RHF''** [[the SCF program|link]]
  * **''RHF-SCF''** [[the SCF program|link]]
  * **RI-MP2** [[møller Plesset perturbation theory#Density-fitting MP2 (DF-MP2, RI-MP2)|link]]
  * **Ring polymers** [[instantons|link]]
  * **''RKS''** [[the density functional program|link]]
  * **''RKS-SCF''** [[the density functional program|link]]
  * **RMP2-F12** [[explicitly correlated methods|link]]
  * **''ROOT''** [[geometry optimization (OPTG)#transition state (saddle point) optimization (ROOT)|link]]
  * **''ROTATE''** [[the SCF program#rotating pairs of orbitals|link]] [[the MCSCF program MULTI#rotating pairs of initial orbitals|link]] [[orbital merging#rotating orbitals (ROTATE)|link]]
  * **''ROTATEA''** [[the SCF program#rotating pairs of orbitals|link]]
  * **RPA** [[the density functional program#Random-phase approximation|link]]
  * **RS2** [[multireference Rayleigh Schrödinger perturbation theory|link]]
  * **''RS2''** [[multireference Rayleigh Schrödinger perturbation theory|link]]
  * **''RS2C''** [[multireference Rayleigh Schrödinger perturbation theory|link]]
  * **RS3** [[multireference Rayleigh Schrödinger perturbation theory|link]]
  * **''RS3''** [[multireference Rayleigh Schrödinger perturbation theory|link]]
  * **Running {Molpro}** [[running Molpro|link]]
  * **''SADDLE''** [[the VB program CASVB#Saddle-point optimization|link]]
  * **''SAMC''** [[energy gradients#State-averaged MCSCF gradients with Cadpac|link]]
  * **SAPT** [[symmetry-adapted intermolecular perturbation theory|link]]
  * **''SAVE''** [[the SCF program#saving the final orbitals|link]] [[the closed shell CCSD program#saving the wavefunction|link]] [[orbital localization#saving the localized orbitals (SAVE)|link]] [[the MCSCF program MULTI#saving the CI vectors and information for a gradient calculation|link]] [[the VB program CASVB#saving the VB wavefunction|link]] [[the MRCI program#saving the wavefunction|link]] [[orbital merging#saving the merged orbitals|link]]
  * **''SCALE''** [[energy gradients#scaling gradients (SCALE)|link]]
  * **SCF** [[the SCF program|link]]
  * **''SCHMIDT''** [[orbital merging#schmidt orthonormalization (SCHMIDT)|link]]
  * **''SCORR''** [[the VB program CASVB#spin correlation analysis|link]]
  * **SCS-MP2** [[møller Plesset perturbation theory#Spin-component scaled MP2 (SCS-MP2)|link]]
  * **''SECOND-ORDER''** [[the MCSCF program MULTI#Second-order MCSCF|link]]
  * **''SELECT''** [[the MCSCF program MULTI#selecting configurations|link]] [[the MRCI program#selecting configurations|link]]
  * **''SERVICE''** [[the VB program CASVB#service mode|link]]
  * **''SET''** [[variables#setting variables|link]]
  * **''SHIFT''** [[the SCF program#level shifts|link]] [[the MRCI program#level shifts|link]]
  * **''SHOW''** [[variables#the SHOW command|link]]
  * **''SO''** [[the MCSCF program MULTI#Second-order MCSCF|link]]
  * **sorted integrals** [[integration#sorted integrals|link]]
  * **''SO-SCI''** [[the MCSCF program MULTI#combined first- and second-order optimization (default)|link]]
  * **''SPECIAL''** [[the VB program CASVB#service mode|link]]
  * **Special Variables** [[variables#special variables|link]]
  * **''SPIN''** [[general program structure#defining the wavefunction|link]]
  * **''SPINBASIS''** [[the VB program CASVB#selecting the spin basis|link]]
  * **''START''** [[the SCF program#initial orbital guess|link]] [[the closed shell CCSD program#starting wavefunction|link]] [[the MCSCF program MULTI#defining the starting orbitals|link]] [[the VB program CASVB#service mode|link]] [[the MRCI program#starting wavefunction|link]]
  * **''STATE''** [[the MCSCF program MULTI#defining the number of states in the present symmetry|link]] [[the MRCI program#defining state numbers|link]] [[the full CI program#excited states|link]]
  * **''STATUS''** [[program control#checking the program status (STATUS)|link]]
  * **''STEP''** [[the MCSCF program MULTI#special optimization parameters (old implementation)|link]] [[geometry optimization (OPTG)#setting a maximum step size (STEP)|link]]
  * **String variables** [[variables#string variables|link]]
  * **''STRONG''** [[the VB program CASVB#orthogonality constraints|link]]
  * **''STRUC''** [[the VB program CASVB#guess for structure coefficients|link]]
  * **Summary of keywords** [[general program structure#summary of keywords known to the controlling program|link]]
  * **''SUPER-CI''** [[the MCSCF program MULTI#Super-CI|link]]
  * **''SURF''** [[PES generators#POTENTIAL ENERGY SURFACES (SURF)|link]]
  * **''SYM''** [[the SCF program#using additional point-group symmetry|link]]
  * **''SYMELM''** [[the VB program CASVB#symmetry operations|link]]
  * **symmetry** [[molecular geometry#symmetry specification|link]]
    * **additional**
      * **MCSCF** [[the MCSCF program MULTI#disabling the extra symmetry mechanism|link]]
      * **SCF** [[the SCF program#using additional point-group symmetry|link]]
    * **Integral program** [[general program structure#symmetry|link]]
    * **WF card** [[general program structure#defining the wavefunction|link]]
  * **''SYMPROJ''** [[the VB program CASVB#the SYMPROJ keyword|link]]
  * **System variables** [[variables#system variables|link]]
  * **''TABLE''** [[tables and plotting#tables|link]]
  * **Tables** [[tables and plotting#tables|link]]
  * **TDDFT** [[Time-dependent density functional theory|link]]
  * **TDHF** [[the TDHF and TDKS programs|link]]
  * **TDKS** [[the TDHF and TDKS programs|link]]
  * **''THERMO''** [[harmonic vibrational frequencies (FREQUENCIES)#thermodynamical properties (THERMO)|link]]
  * **The VCI Program** [[vibration correlation programs#the VCI program (VCI)|link]]
  * **The vibrational MP2 program** [[vibration correlation programs#the vibrational MP2 program(VMP2)|link]]
  * **The vibrational multi-reference CI program** [[vibration correlation programs#the vibrational multi-reference CI program (VMRCI)|link]]
  * **The VIBSTATE Program** [[vibrational SCF programs#the VIBSTATE program (VIBSTATE)|link]]
  * **The VMCSCF Program** [[vibrational SCF programs#the VMCSCF program (VMCSCF)|link]]
  * **The VSCF Program** [[vibrational SCF programs#the VSCF program (VSCF)|link]]
  * **''THR''** [[the full CI program#convergence threshold|link]]
  * **''THRESH''** [[the closed shell CCSD program|link]] [[orbital localization#localization thresholds (THRESH)|link]] [[the MCSCF program MULTI#special optimization parameters (old implementation)|link]] [[the MRCI program#miscellaneous thresholds|link]]
  * **time-dependent density-functional theory** [[the density functional program#Time-dependent density functional theory|link]]
  * **''TRAN''** [[the MCSCF program MULTI#matrix elements over one-electron operators|link]]
  * **''TRAN2''** [[the MCSCF program MULTI#matrix elements over two-electron operators|link]]
  * **''TRANH''** [[the MRCI program#transition matrix element options|link]]
  * **''TRANS''** [[excited states with equation-of-motion CCSD (EOM-CCSD)#options for EOM|link]] [[the VB program CASVB#the TRANS keyword|link]] [[the MRCI program#transition moment calculations|link]]
  * **Transformation of the coordinate system** [[PES transformations#transformation of the coordinate system (PESTRANS)|link]]
  * **''TRNINT''** [[the MCSCF program MULTI#saving transformed integrals|link]]
  * **''TRUST''** [[geometry optimization (OPTG)#redefining the trust ratio (TRUST)|link]]
  * **Tunnelling splittings** [[instantons|link]]
  * **''UC-AH''** [[the MCSCF program MULTI#UC-AH|link]]
  * **UCCSD** [[open-shell coupled cluster theories|link]]
  * **UCCSD-F12** [[explicitly correlated methods|link]]
  * **UDCSD** [[open-shell coupled cluster theories|link]]
  * **UDCSD-F12** [[explicitly correlated methods|link]]
  * **''UHF''** [[the SCF program|link]]
  * **''UHF-SCF''** [[the SCF program|link]]
  * **''UKS''** [[the density functional program|link]]
  * **''UKS-SCF''** [[the density functional program|link]]
  * **''UNCOMPRESS''** [[integration#sorted integrals|link]]
  * **''UPDATE''** [[geometry optimization (OPTG)#hessian update (UPDATE)|link]]
  * **''VARIABLE''** [[geometry optimization (OPTG)#optimizing energy variables (VARIABLE)|link]] [[harmonic vibrational frequencies (FREQUENCIES)#numerical hessian using energy variables (VARIABLE)|link]]
  * **variables** [[variables|link]]
    * **Indexed** [[variables#indexed Variables (Vectors)|link]]
    * **Introduction** [[definition of Molpro input language#variables|link]]
    * **Setting** [[variables#setting variables|link]]
    * **Special** [[variables#special variables|link]]
    * **String** [[variables#string variables|link]]
    * **System** [[variables#system variables|link]]
  * **''VB''** [[the MCSCF program MULTI#optimizing valence bond wavefunctions|link]]
  * **VB** [[the VB program CASVB|link]]
  * **''VBDUMP''** [[the MCSCF program MULTI#saving wavefunction information for CASVB|link]] [[the VB program CASVB#the VBDUMP directive|link]]
  * **''VBWEIGHTS''** [[the VB program CASVB#printing weights of the valence bond structures|link]]
  * **''VCI''** [[vibration correlation programs#the VCI program (VCI)|link]]
  * **Vector operations** [[variables#vector operations|link]]
  * **''VGRID''** [[PES transformations#grid to grid transformations (VGRID)|link]]
  * **vibrational frequencies** [[harmonic vibrational frequencies (FREQUENCIES)|link]]
  * **Vibrational SCF programs** [[vibrational SCF programs|link]]
  * **Vibration correlation programs** [[vibration correlation programs|link]]
  * **''VIBSTATE''** [[vibrational SCF programs#the VIBSTATE program (VIBSTATE)|link]]
  * **''VMCSCF''** [[vibrational SCF programs#the VMCSCF program (VMCSCF)|link]]
  * **''VMP2''** [[vibration correlation programs#the vibrational MP2 program(VMP2)|link]]
  * **''VMRCI''** [[vibration correlation programs#the vibrational multi-reference CI program (VMRCI)|link]]
  * **''VORONOI''** [[the density functional program#atom partitioning of integration grid (VORONOI)|link]]
  * **''VPT2''** [[vibrational perturbation theory (VPT2)|link]]
  * **''VSCF''** [[vibrational SCF programs#the VSCF program (VSCF)|link]]
  * **wavefunction definition** [[general program structure#defining the wavefunction|link]]
  * **''WEIGHT''** [[the MCSCF program MULTI#specifying weights in state-averaged calculations|link]]
  * **''WF''** [[general program structure#defining the wavefunction|link]] [[the SCF program#defining the wavefunction|link]] [[the MCSCF program MULTI#defining the state symmetry|link]] [[the MRCI program#defining the state symmetry|link]] [[the full CI program#defining the state symmetry|link]]
  * **''WMK''** [[the MCSCF program MULTI#new implementation of the WMK method (default)|link]]
  * **''WMK_OLD''** [[the MCSCF program MULTI#old implementation of the WMK method|link]]
  * **''WRITE''** [[the VB program CASVB#service mode|link]]
  * **''XSURF''** [[PES generators#EXTENDED PES GENERATOR (XSURF)|link]]
  * **XYZ** [[molecular geometry#writing files for postprocessing(PUT)|link]]
  * **''ZMAT''** [[molecular geometry#Z-matrix input|link]]
  * **Z-matrix** [[molecular geometry#Z-matrix input|link]]