QM-data-exchange

A set of tools that help to convert or manipulate QM data

Name		Name	Last commit message	Last commit date
Latest commit History 17 Commits
perlmod		perlmod
FMO_ReadPieda.pm		FMO_ReadPieda.pm
GAMESS#1		GAMESS#1
GAMESS#2		GAMESS#2
GAMESS#3		GAMESS#3
NWChem#1		NWChem#1
README.md		README.md
cart2zmat_gamess.pl		cart2zmat_gamess.pl
fragment-contribution-bars.plx		fragment-contribution-bars.plx
get_geom_from_NWChem_output.awk		get_geom_from_NWChem_output.awk
get_geom_from_NWChem_output.txt		get_geom_from_NWChem_output.txt
get_imaginary_freqs_from_NWChem_output.awk		get_imaginary_freqs_from_NWChem_output.awk
get_imaginary_freqs_from_NWChem_output.txt		get_imaginary_freqs_from_NWChem_output.txt
linear_interp_zmat.pl		linear_interp_zmat.pl
xwham.py		xwham.py

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