qchem_tools

A collection of scrips and little programs to make working with Q-Chem more convenient

Name		Name	Last commit message	Last commit date
Latest commit History 63 Commits
tests		tests
.gitignore		.gitignore
LICENSE		LICENSE
README.md		README.md
cube2xyz.sh		cube2xyz.sh
fitjob_get_data		fitjob_get_data
fitjob_get_params		fitjob_get_params
fitjob_neg_vals		fitjob_neg_vals
fitjob_stat		fitjob_stat
fitjob_sub		fitjob_sub
get_esa.sh		get_esa.sh
get_tadf.sh		get_tadf.sh
get_tadf_brief.sh		get_tadf_brief.sh
jobinfo_all		jobinfo_all
make_gsopt_solvents.sh		make_gsopt_solvents.sh
make_momopt.sh		make_momopt.sh
make_plots.sh		make_plots.sh
make_tadf_plots.sh		make_tadf_plots.sh
make_tda_transprop.sh		make_tda_transprop.sh
make_utleopt.sh		make_utleopt.sh
makebox.sh		makebox.sh
makeplotjob.sh		makeplotjob.sh
makexyz.sh		makexyz.sh
put_solvents.sh		put_solvents.sh
qc2mol.sh		qc2mol.sh
qc2xyz.sh		qc2xyz.sh
qexgrep_eqs.sh		qexgrep_eqs.sh
qget_lastgeom.sh		qget_lastgeom.sh
resubmit_failed_qchems.sh		resubmit_failed_qchems.sh
sort_plots_adc.sh		sort_plots_adc.sh
sort_plots_cis.sh		sort_plots_cis.sh
subfile.sh		subfile.sh
subqchem		subqchem
subqchem_old		subqchem_old
vmd_get_all.sh		vmd_get_all.sh

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