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table_of_contents [2020/06/15 12:09] hesselmanntable_of_contents [2021/07/28 10:21] rauhuterfort
Line 13: Line 13:
   - [[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 37: Line 38:
   - [[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 61: 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]]
Line 82: Line 85:
   - [[Post-processing of output and databases]]   - [[Post-processing of output and databases]]
   - [[Physical constants]]   - [[Physical constants]]
 +  - [[Processing and plotting for rovibrational line lists (DAT2GR)]]
  
   * [[Density functional descriptions]]   * [[Density functional descriptions]]
   * [[License information]]   * [[License information]]
 +  * [[Index]]