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