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| + | ====== Table of Contents ====== | ||
| + | |||
| + | * [[Introduction to Molpro]] | ||
| + | * [[Molpro on the www]] | ||
| + | * [[References]] | ||
| + | * [[Installation guide]] | ||
| + | * [[Recent changes]] | ||
| + | |||
| + | - [[Quickstart]] | ||
| + | - [[How to read this manual]] | ||
| + | - [[Running Molpro]] | ||
| + | - [[Running Molpro on parallel computers]] | ||
| + | - [[gmolpro graphical user interface]] | ||
| + | - [[Definition of Molpro input language]] | ||
| + | - [[General program structure]] | ||
| + | - [[Introductory examples]] | ||
| + | - [[General hints - frequently asked questions]] | ||
| + | - [[Program control]] | ||
| + | - [[File handling]] | ||
| + | - [[Variables]] | ||
| + | - [[Tables and plotting]] | ||
| + | - [[Molecular geometry]] | ||
| + | - [[Basis input]] | ||
| + | - [[Effective core potentials]] | ||
| + | - [[Core polarization potentials]] | ||
| + | - [[Integration]] | ||
| + | - [[Density fitting]] | ||
| + | - [[The SCF program]] | ||
| + | - [[The density functional program]] | ||
| + | - [[Time-dependent density functional theory]] | ||
| + | - [[Møller Plesset perturbation theory]] | ||
| + | - [[The closed shell CCSD program]] | ||
| + | - [[Excited states with equation-of-motion CCSD (EOM-CCSD)]] | ||
| + | - [[Open-shell coupled cluster theories]] | ||
| + | - [[Explicitly correlated methods]] | ||
| + | - [[Orbital localization]] | ||
| + | - [[Intrinsic basis bonding analysis (IAO/IBO)]] | ||
| + | - [[Local correlation methods with pair natural orbitals (PNOs)]] | ||
| + | - [[Multireference local correlation methods (PNO-CASPT2)]] | ||
| + | - [[PAO-based local correlation treatments]] | ||
| + | - [[Local methods for excited states]] | ||
| + | - [[The MCSCF program MULTI]] | ||
| + | - [[The VB program CASVB]] | ||
| + | - [[The NEVPT2 program]] | ||
| + | - [[Automated construction of atomic valence active spaces]] | ||
| + | - [[The MRCI program]] | ||
| + | - [[Multireference Rayleigh Schrödinger perturbation theory]] | ||
| + | - [[Internally contracted multireference coupled-cluster theory]] | ||
| + | - [[The MRCC program of M. Kallay (MRCC)]] | ||
| + | - [[The full CI program]] | ||
| + | - [[Energy gradients]] | ||
| + | - [[Geometry optimization (OPTG)]] | ||
| + | - [[Harmonic vibrational frequencies (FREQUENCIES)]] | ||
| + | - [[PES generators]] | ||
| + | - [[PES transformations]] | ||
| + | - [[Vibrational SCF programs]] | ||
| + | - [[Vibration correlation programs]] | ||
| + | - [[Processing of rovibrational line lists (DAT2GR)]] | ||
| + | - [[Vibrational perturbation theory (VPT2)]] | ||
| + | - [[Franck-Condon calculations]] | ||
| + | - [[Properties and expectation values]] | ||
| + | - [[Relativistic corrections]] | ||
| + | - [[Spin-orbit-coupling]] | ||
| + | - [[Basis set extrapolation]] | ||
| + | - [[The COSMO model]] | ||
| + | - [[Dump density or orbital values (CUBE)]] | ||
| + | - [[Non adiabatic coupling matrix elements]] | ||
| + | - [[Quasi-diabatization]] | ||
| + | - [[Ab initio multiple spawning dynamics]] | ||
| + | - [[SMILES]] | ||
| + | - [[Symmetry-adapted intermolecular perturbation theory]] | ||
| + | - [[Kohn-Sham random-phase approximation]] | ||
| + | - [[Chemical shieldings, magnetizability, | ||
| + | - [[Minimization of functions]] | ||
| + | - [[Nuclear-electronic orbital method]] | ||
| + | - [[Instantons]] | ||
| + | - [[QM/MM interfaces]] | ||
| + | - [[Projection-based WF-in-DFT embedding]] | ||
| + | - [[Region]] | ||
| + | - [[The TDHF and TDKS programs]] | ||
| + | - [[Orbital merging]] | ||
| + | - [[Matrix operations]] | ||
| + | - [[Post-processing of output and databases]] | ||
| + | - [[Physical constants]] | ||
| + | |||
| + | * [[Density functional descriptions]] | ||
| + | * [[License information]] | ||
| + | * [[Index]] | ||