Imagine, you have to change basis set in 10 files. It is a lot of work. Not really,
sed will be your friend. For example, I would like to change 6-31+G(d) into 6-311++G(2d,p) basis set in
Gaussian, so I did:
sed -i.bak *.com -e " s/6-31+G(d)/6-311++G(2d,p)/"
. This command created backup of my file. If you would like to change the level of theory in
gamess you should write:
sed scf.inp =e "s/scftyp=rhf/scftyp=rhf mplevl=2/" > mp2.inp
Of course you can change much more thinks in any of quantum chemical program.
1 comment:
and of course you can use:
/usr/bin/perl -p -i -e "s/mpla1/mpla1 mpla2/g" *.{com,gjf,log,....}
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