mizu-bai / Gauick

External Script for Invoking QUICK from Gaussian

Gauick

External Script for Invoking QUICK from Gaussian

Prerequests

• Gaussian
• QUICK
• Python3

Usage

• gauick.py
• gauick.json

These two files should be put under the same directory where Gaussian input file exists. In json file gauick.json, QUICK executable and calculation job must be specified and here is an example.

{
    "exec": "mpirun -np 1 quick.cuda.MPI",
    "job": "DFT B3LYP GD3BJ BASIS=6-31G*"
}

The Gaussian input file for optimization and frequencies tasks should look like

%nproc=1
%chk=water.chk
#p external="python3 -u gauick.py" opt=nomicro

water

0 1
 O                 -0.06756756   -0.31531531    0.00000000
 H                  0.89243244   -0.31531531    0.00000000
 H                 -0.38802215    0.58962052    0.00000000


--link1--
%nproc=1
%chk=water.chk
#p external="python3 -u gauick.py" freq=num geom=allcheck