CFOUR_ANHARMONIC

Specifies treatment of anharmonic effects by calculating cubic and/or quartic force fields. VIBROT (=3) requests calculation of only those cubic constants of the form \(\phi_{nij}\), where n is a totally symmetric coordinate. These are sufficient to determine the vibration-rotation interaction constants needed to calculate vibrational corrections to rotational constants, but are not sufficient to generate the corresponding cubic constants of isotopologs that have a lower point-group symmetry (i.e. HOD isotopolog of water). VPT2 (=1, note that the old value CUBIC can be still used and is equivalent to VPT2) generates all cubic constants and all quartic constants apart from those of the form \(\phi_{ijkl}\), which is enough for: 1) generation of cubic constants of isotopologs (see manual entries associated with anharmonic calculations for an example); 2) calculation of vibrational energy levels with VPT2. This keyword also directs the program to analyze resonances and calculate intensities of one- and two-quantum transitions. FULLQUARTIC (=2) (not part of the public release) is largely self-explanatory; it directs the program to calculate all quartic constants. This is sufficient (but this has not been implemented) to generate the full quartic force field of all isotopologs.

• Type: string

• Possible Values: CUBIC, VPT2, FULLQUARTIC, VIBROT, OFF

• Default: OFF