Gaussian Templates

Gaussian template for obtaining a density, polarized by an external electrostatic field of point charges. The last part of this composite job, fits atomic charges to the polarized density, according to the Merz-Kollman scheme.

%Chk=jobfile.chk
# HF/Sto-3G SCF(Vshift=1000,MaxCycle=300)
  Charge=Bohr NoSymm

Fitting MK charges in the QM part

geometry specification

! Point charges
@chargefile/N

--Link1--
%Chk=jobfile.chk
# HF/3-21G SCF(Vshift=0,MaxCycle=300) Geom=AllCheck Guess=Read
  Charge=Bohr NoSymm

! Point charges
@chargefile/N

--Link1--
%Chk=jobfile.chk
%Mem=64MB
#P B3LYP/Gen SCF(Conver=6,Vshift=0,MaxCycle=300) Geom=AllCheck Guess=Read
   Charge=Bohr NoSymm

! Gen basis set
@basissetfile/N

! Point charges
@chargefile/N

--Link1--
%Chk=jobfile.chk
%Mem=100MB
#P B3LYP/Gen Geom=AllCheck Guess=(Read,Only) Pop=(Minimal,MK,ReadRadii)
   IOp(6/41=10,6/42=17) NoSymm

! Gen basis set
@basissetfile/N

! Non-default atomic radii
Zn 2.0
Cu 2.0
Cd 2.0