:orphan: .. index:: *PCM .. _*PCM: ===== \*PCM ===== Polarizable continuum model (PCM) directives. General information on the PCM can be found in :cite:`Tomasi2005`, whereas details concerning the Dirac implementation are found in :cite:`DiRemigio2015`. .. warning:: Calculations with the polarizable continuum model **cannot** exploit molecular point group symmetry and/or 2-component Hamiltonians. **General** =========== .. index:: .SKIPSS .. _PCM_.SKIPSS: .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 :cite:`Visscher1997a`. It is not employed by default. .. warning:: Currently not working for response calculations. .. index:: .PRINT .. _PCM_.PRINT : .PRINT ------- Print level in the PCM subroutines. Default:: .PRINT 0 **Advanced/Debug** ================== .. index:: .SEPARA .. _PCM_.SEPARA: .SEPARA ------- Performs PCM-SCF separating the nuclear and electronic electrostatic potential and apparent surface charge. Results are unaffected. *For debug purpose only* .. index:: .DOSPF .. _PCM_.DOSPF : .DOSPF ------- Remove spin-orbit dependent part from PCM potential. *For debug purpose only* .. index:: .SKIPOI .. _PCM_.SKIPOI: .SKIPOI ------- Skips the calculation of the one-index transformed apparent surface charge in the linear response function. *For debug purpose only*