$ELPOT group (not required)
This group controls electrostatic potential calculation.
IEPOT = 0 skip this property (default)
1 calculate electric potential
WHERE = COMASS - center of mass
NUCLEI - at each nucleus (default)
POINTS - at points given in $POINTS
GRID - at grid given in $GRID
PDC - at points controlled by $PDC.
OUTPUT = PUNCH, PAPER, BOTH (default), or NONE
PCMGEX = exponent for replacing point charges representing
solvent in PCM with Gaussians, used only for
molecular electrostatic potential (MEP).
The recommended value is 1, using which strong
potential near solvent charges is blurred.
Default: 1.0
PCMGTO = accuracy for approximating Gaussians (PCMGEX)
with point charges for the purpose of acceleration.
PCMGTO is only used for MEP/PCM.
Default: 1e-8
MODPOT = 1 neglect the PCM contribution in PCM runs.
This property is the electrostatic potential V(a) felt
by a test positive charge, due to the molecular charge
density, of both nuclei and electrons. If there is a
nucleus at the evaluation point, that nucleus is ignored,
avoiding a singularity. If this property is evaluated at
the nuclei, it obeys the equation
sum on nuclei(a) Z(a)*V(a) = 2*V(nn) + V(ne).
The electronic portion of this property is called the
diamagnetic shielding.
39 lines are written.
Edited by Shiro KOSEKI on Tue May 17 15:19:38 2022.