Calculate grid files from RasOrb, ScfOrb... files with molcas

.grid.input

*GRID PROGRAM

&GATEWAY
 Title = GRID Calculation
 coord = Coordfile_for_GRID_IT
 basis = ANO-XS-VDZ
# TODO choose symmetry accordingly
 group=C1


>>COPY $CurrDir/Orbfile_for_GRID_IT $WorkDir/INPORB

&GRID_IT
 Sparse
 *all
 *ASCII

>> COPY $WorkDir/$Project.grid $CurrDir/Gridfile_from_GRID_IT

grid_molcas

#!/bin/bash


location=$(which grid_molcas)
location=${location%/*}

cp $location/.grid.input ./grid_tmp.input
project=${1%.*}
filetype=${1##*.}

#sed -i "s/Orbfile_for_GRID_IT/$1.Orb/g" grid_tmp.input
sed -i "s/Orbfile_for_GRID_IT/$project.$filetype/g" grid_tmp.input
sed -i "s/Gridfile_from_GRID_IT/$project.grid/g" grid_tmp.input
sed -i "s/Coordfile_for_GRID_IT/$2/g" grid_tmp.input


# TODO change according to your molcas start
molcas -f grid_tmp.input

# TODO outcomment following line to see the .log and .err files from the grid calculation.
rm grid_tmp.*

This script calculates grid files from MOLCAS ScfOrb, RasOrb... files.
Just put both files in a directory which is in your path and start it with:

grid_molcas example.RasOrb example.xyz

You have to be aware of several things. Change .grid.input accordingly:

1. The coordinates have to be the same as the ones used in the calculation of the ???Orb-file.
2. The symmetry group has to be the same.
3. The used basis set has to be the same.
4. Molcas 8.0 and 8.1 ???Orb files are incompatible to each other. If you used 8.a on your remote cluster you have to use 8.a on your computer.