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table_of_contents [2020/06/12 09:28] qianlitable_of_contents [2021/07/28 10:21] rauhuterfort
Line 6: Line 6:
   * [[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]]
Line 25: Line 29:
   - [[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]]
Line 57: Line 63:
   - [[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]] +  [[Processing and plotting for rovibrational line lists (DAT2GR)]] 
-  * [[Recent changes]]+
   * [[Density functional descriptions]]   * [[Density functional descriptions]]
   * [[License information]]   * [[License information]]
 +  * [[Index]]