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| table_of_contents [2020/06/12 09:28] – qianli | table_of_contents [2022/12/06 18:53] (current) – external edit 127.0.0.1 | ||
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| - | **For developers only:** [[develop: | ||
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| ====== Table of Contents ====== | ====== Table of Contents ====== | ||
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| * [[Molpro on the www]] | * [[Molpro on the www]] | ||
| * [[References]] | * [[References]] | ||
| + | * [[Installation guide]] | ||
| + | * [[Recent changes]] | ||
| + | |||
| - [[Quickstart]] | - [[Quickstart]] | ||
| - [[How to read this manual]] | - [[How to read this manual]] | ||
| - [[Running Molpro]] | - [[Running Molpro]] | ||
| - [[Running Molpro on parallel computers]] | - [[Running Molpro on parallel computers]] | ||
| + | - [[gmolpro graphical user interface]] | ||
| - [[Definition of Molpro input language]] | - [[Definition of Molpro input language]] | ||
| - [[General program structure]] | - [[General program structure]] | ||
| - [[Introductory examples]] | - [[Introductory examples]] | ||
| + | - [[General hints - frequently asked questions]] | ||
| - [[Program control]] | - [[Program control]] | ||
| - [[File handling]] | - [[File handling]] | ||
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| - [[The SCF program]] | - [[The SCF program]] | ||
| - [[The density functional program]] | - [[The density functional program]] | ||
| + | - [[Time-dependent density functional theory]] | ||
| - [[Møller Plesset perturbation theory]] | - [[Møller Plesset perturbation theory]] | ||
| - [[The closed shell CCSD program]] | - [[The closed shell CCSD program]] | ||
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| - [[Intrinsic basis bonding analysis (IAO/IBO)]] | - [[Intrinsic basis bonding analysis (IAO/IBO)]] | ||
| - [[Local correlation methods with pair natural orbitals (PNOs)]] | - [[Local correlation methods with pair natural orbitals (PNOs)]] | ||
| + | - [[Multireference local correlation methods (PNO-CASPT2)]] | ||
| - [[PAO-based local correlation treatments]] | - [[PAO-based local correlation treatments]] | ||
| - [[Local methods for excited states]] | - [[Local methods for excited states]] | ||
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| - [[Vibrational SCF programs]] | - [[Vibrational SCF programs]] | ||
| - [[Vibration correlation programs]] | - [[Vibration correlation programs]] | ||
| + | - [[Processing of rovibrational line lists (DAT2GR)]] | ||
| - [[Vibrational perturbation theory (VPT2)]] | - [[Vibrational perturbation theory (VPT2)]] | ||
| - [[Franck-Condon calculations]] | - [[Franck-Condon calculations]] | ||
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| - [[Basis set extrapolation]] | - [[Basis set extrapolation]] | ||
| - [[The COSMO model]] | - [[The COSMO model]] | ||
| - | - [[Diabatic orbitals]] | + | - [[Calculate grids for visualization in gOpenMol]] |
| + | - [[Dump density or orbital values (CUBE)]] | ||
| - [[Non adiabatic coupling matrix elements]] | - [[Non adiabatic coupling matrix elements]] | ||
| - [[Quasi-diabatization]] | - [[Quasi-diabatization]] | ||
| - [[Ab initio multiple spawning dynamics]] | - [[Ab initio multiple spawning dynamics]] | ||
| - | - [[Smiles]] | + | - [[SMILES]] |
| - [[Symmetry-adapted intermolecular perturbation theory]] | - [[Symmetry-adapted intermolecular perturbation theory]] | ||
| - [[Kohn-Sham random-phase approximation]] | - [[Kohn-Sham random-phase approximation]] | ||
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| - [[Post-processing of output and databases]] | - [[Post-processing of output and databases]] | ||
| - [[Physical constants]] | - [[Physical constants]] | ||
| - | * [[Installation guide]] | + | |
| - | * [[Recent changes]] | + | |
| * [[Density functional descriptions]] | * [[Density functional descriptions]] | ||
| * [[License information]] | * [[License information]] | ||
| + | * [[Index]] | ||