*PCM

Polarizable continuum model (PCM) directives.

General information on the PCM can be found in [Tomasi2005], whereas details concerning the Dirac implementation are found in [DiRemigio2015].

Warning

Calculations with the polarizable continuum model cannot exploit molecular point group symmetry and/or 2-component Hamiltonians.

General

.SKIPSS

Performs a PCM-SCF calculation with the PCM-SCC approximation. The small-small block of the electrostatic potential is neglected, in the spirit of the SCC approximation described in [Visscher1997a]. It is not employed by default.

Warning

Currently not working for response calculations.

.PRINT

Print level in the PCM subroutines. Default:

.PRINT
 0

Advanced/Debug

.SEPARA

Performs PCM-SCF separating the nuclear and electronic electrostatic potential and apparent surface charge. Results are unaffected. For debug purpose only

.DOSPF

Remove spin-orbit dependent part from PCM potential. For debug purpose only

.SKIPOI

Skips the calculation of the one-index transformed apparent surface charge in the linear response function. For debug purpose only