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| vibrational_scf_programs [2024/12/17 14:15] – rauhut | vibrational_scf_programs [2025/05/22 10:35] (current) – rauhut |
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| * **''NDIMDIP''=//n//** Term after which the $n$-body expansions of the dipole surfaces shall be truncated. The default is set to 3. Note that ''NDIMDIP'' has to be lower or equal to ''NDIM''. | * **''NDIMDIP''=//n//** Term after which the $n$-body expansions of the dipole surfaces shall be truncated. The default is set to 3. Note that ''NDIMDIP'' has to be lower or equal to ''NDIM''. |
| * **''NDIMPOL''=//n//** Term after which the $n$-body expansions of the polarizability tensor surfaces are truncated. The default is set to 0. Note that ''NDIMPOL'' has to be lower or equal to ''NDIM''. | * **''NDIMPOL''=//n//** Term after which the $n$-body expansions of the polarizability tensor surfaces are truncated. The default is set to 0. Note that ''NDIMPOL'' has to be lower or equal to ''NDIM''. |
| | * **''NDIMQUAD''=//n//** Term after which the $n$-body expansions of the quadrupole tensor surfaces are truncated. The default is set to 0. Note that ''NDIMQUAD'' has to be lower or equal to ''NDIM''. |
| * **''ORTHO''=//n//** Determines the type of orthogonalization within the VSCF program. ''ORTHO=1'' invokes a symmetrical orthogonalization, ''ORTHO=2'' a canonical one and ''ORTHO=3'' uses a canonical one together with an elimination of linear dependencies (see also keyword ''THRLINDEP''. The default is ''ORTHO=1''. | * **''ORTHO''=//n//** Determines the type of orthogonalization within the VSCF program. ''ORTHO=1'' invokes a symmetrical orthogonalization, ''ORTHO=2'' a canonical one and ''ORTHO=3'' uses a canonical one together with an elimination of linear dependencies (see also keyword ''THRLINDEP''. The default is ''ORTHO=1''. |
| * **''POT''=//variable//** (=''GRID'' default) VSCF solutions can be obtained using a potential in grid representation, i.e. ''POT=GRID'', or in an analytical representation, ''POT=POLY'', ''POT=BSPLINE'', ''POT=GAUSS''. In the latter cases the ''POLY'' program needs to be called prior to the ''VSCF'' program in order to transform the potential. | * **''POT''=//variable//** (=''GRID'' default) VSCF solutions can be obtained using a potential in grid representation, i.e. ''POT=GRID'', or in an analytical representation, ''POT=POLY'', ''POT=BSPLINE'', ''POT=GAUSS''. In the latter cases the ''POLY'' program needs to be called prior to the ''VSCF'' program in order to transform the potential. |