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vibrational_scf_programs [2024/11/18 16:07] – [The VSCF programs (VSCF)] rauhutmoschneidevibrational_scf_programs [2025/05/22 10:35] (current) – rauhut
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   * **''INFO''=//n//** ''INFO=1'' provides a list of the values of all relevant program parameters (options).   * **''INFO''=//n//** ''INFO=1'' provides a list of the values of all relevant program parameters (options).
   * **''MAXITER''=//n//** (=999 default) This key sets the maximum number of iterations to be performed in the VSCF program.   * **''MAXITER''=//n//** (=999 default) This key sets the maximum number of iterations to be performed in the VSCF program.
-  * **''MUPLOT''=//n//** (=0 default) plots all $\mu$-tensor surfaces up to //n//D and a corresponding Gnuplot script in a separate subdirectory (''plots''). This option works only in combination with ''POT=POLY''. The ''VAM'' option has to be set accordingly.+  * **''MUPLOT''=//n//** (=0 default) plots all $\mu$-tensor surfaces up to //n//D and a corresponding Gnuplot script in a separate subdirectory (''plots''). This option works only in combination with ''POT=POLY''. The ''VAM'' option has to be set accordingly, i.e. you must at least use ''VAM=4''.
   * **''NBAS''=//n//** The number of basis functions (distributed Gaussians or harmonic oscillator functions) to be used for solving the VSCF equations can be controlled by ''NBAS''=//n//. The default is ''NBAS=18'' for a basis of distributed Gaussians, while its is ''NBAS=16'' for a harmonic oscillator basis. This option is only active once an analytical representation of the potential has been chosen, see the option ''POT'' and the ''POLY'' program.   * **''NBAS''=//n//** The number of basis functions (distributed Gaussians or harmonic oscillator functions) to be used for solving the VSCF equations can be controlled by ''NBAS''=//n//. The default is ''NBAS=18'' for a basis of distributed Gaussians, while its is ''NBAS=16'' for a harmonic oscillator basis. This option is only active once an analytical representation of the potential has been chosen, see the option ''POT'' and the ''POLY'' program.
   * **''NDIM''=//n//** (=3 default) The expansion order of the potential in the ''VSCF'' calculation can differ from the expansion order in the ''XSURF'' calculation. However, only values less or equal to the one used in the surface calculation can be used.   * **''NDIM''=//n//** (=3 default) The expansion order of the potential in the ''VSCF'' calculation can differ from the expansion order in the ''XSURF'' calculation. However, only values less or equal to the one used in the surface calculation can be used.
   * **''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.