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| pes_generators [2023/08/16 09:10] – rauhutmoschneide | pes_generators [2024/01/08 13:24] (current) – external edit 127.0.0.1 |
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| * **''VAR1D''=//variable//** The ''XSURF'' program reads the energy of electronic structure calculations from the internal Molpro variables, e.g. ''ENERGY'', ''EMP2'', $\dots$. The internal variable is specified by the keyword ''VAR1D''. The default for the ''VAR1D'' keyword is the internal variable ''ENERGY''. | * **''VAR1D''=//variable//** The ''XSURF'' program reads the energy of electronic structure calculations from the internal Molpro variables, e.g. ''ENERGY'', ''EMP2'', $\dots$. The internal variable is specified by the keyword ''VAR1D''. The default for the ''VAR1D'' keyword is the internal variable ''ENERGY''. |
| * **''VIBIRREP''=//variable//** The irreps of the vibrations within the XSURF, VSCF and VCI programs may differ from those within the FREQ program as the molecules will be be reoriented according to the conventions (see keyword ''ORIENT''). In order to use the same irreps as in the FREQ program, one may use ''VIBIRREP=Sort''. | * **''VIBIRREP''=//variable//** The irreps of the vibrations within the XSURF, VSCF and VCI programs may differ from those within the FREQ program as the molecules will be be reoriented according to the conventions (see keyword ''ORIENT''). In order to use the same irreps as in the FREQ program, one may use ''VIBIRREP=Sort''. |
| | <!-- * **''GMAT''=//n//** If the vibrational frequencies sould be computed with the Gmatrix formalism, $n$ determines the dimension of the expansion of the Wilson Gmatrix. Higher than 2 is not recommended |
| | * **''PSEUDOPOT''=//n//**. If the vibrational frequencies sould be computed with the Gmatrix formalism, $n$ determines the dimension of the expansion of the Wilson pseudopotential. Higher than 2 is not recommended--> |
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| The following example shows the input of a calculation which computes energy and dipole surfaces at the MP2/cc-pVTZ level and subsequently determines the anharmonic frequencies at the VSCF and VCI levels. Hartree-Fock calculations will not be restarted and the .log-file is directed to the scratch directory as defined by the $TMPDIR variable. | The following example shows the input of a calculation which computes energy and dipole surfaces at the MP2/cc-pVTZ level and subsequently determines the anharmonic frequencies at the VSCF and VCI levels. Hartree-Fock calculations will not be restarted and the .log-file is directed to the scratch directory as defined by the $TMPDIR variable. |