chemscripts

Collection of scripts for dealing with the outputs of various quantum chemical calculations

Name		Name	Last commit message	Last commit date
Latest commit History 78 Commits
expect_scripts		expect_scripts
pyfuncs		pyfuncs
.gitignore		.gitignore
ADIAB_FULL.m		ADIAB_FULL.m
AUTOTHEO.sh		AUTOTHEO.sh
CROSSOVER-CHECK+EREL.m		CROSSOVER-CHECK+EREL.m
ECHOER.sh		ECHOER.sh
G09-CHIMERA-VECTOR_GRAD.py		G09-CHIMERA-VECTOR_GRAD.py
G09-CHIMERA-VECTOR_GRAD_DIFF.py		G09-CHIMERA-VECTOR_GRAD_DIFF.py
G09-CHIMERA-VECTOR_VIBMODES.py		G09-CHIMERA-VECTOR_VIBMODES.py
G09-EXTRACT_Lorentzian-IR.py		G09-EXTRACT_Lorentzian-IR.py
G09-EXTRACT_hpmodes.sh		G09-EXTRACT_hpmodes.sh
G09-EXTRACT_hpmodes_freqlist.sh		G09-EXTRACT_hpmodes_freqlist.sh
G09-PRINT_GRADIENT.py		G09-PRINT_GRADIENT.py
G09-PRINT_GRAD_DIFF.py		G09-PRINT_GRAD_DIFF.py
G09_plot_UV.py		G09_plot_UV.py
G09_plot_VIB.py		G09_plot_VIB.py
GEN_FRAG_LIST.sh		GEN_FRAG_LIST.sh
Molpro2015-EXTRACT_CCSDtF12.sh		Molpro2015-EXTRACT_CCSDtF12.sh
NACV_proj.py		NACV_proj.py
NORM_NACME.m		NORM_NACME.m
PLOT_PEC.py		PLOT_PEC.py
PLOT_PEC_G09.py		PLOT_PEC_G09.py
PLOT_PEC_Qchem.py		PLOT_PEC_Qchem.py
PROJ_FREQ-to-NACME.m		PROJ_FREQ-to-NACME.m
PYSOC_EXTRACT.sh		PYSOC_EXTRACT.sh
PYSOC_LAMBDAS.py		PYSOC_LAMBDAS.py
Qchem44-CONVERT_DCwithETF-to-NACV.py		Qchem44-CONVERT_DCwithETF-to-NACV.py
Qchem44-EXTRACT_Loewdin.sh		Qchem44-EXTRACT_Loewdin.sh
Qchem44-EXTRACT_NACME.sh		Qchem44-EXTRACT_NACME.sh
Qchem44-EXTRACT_SOC.sh		Qchem44-EXTRACT_SOC.sh
Qchem44-EXTRACT_adiabat.sh		Qchem44-EXTRACT_adiabat.sh
Qchem44-EXTRACT_diabat.sh		Qchem44-EXTRACT_diabat.sh
Qchem44-EXTRACT_scf.sh		Qchem44-EXTRACT_scf.sh
Qchem50-CHIMERA-VECTOR_GRAD.py		Qchem50-CHIMERA-VECTOR_GRAD.py
Qchem50-CHIMERA-VECTOR_GRAD_DIFF.py		Qchem50-CHIMERA-VECTOR_GRAD_DIFF.py
Qchem50-CHIMERA-VECTOR_NACV.py		Qchem50-CHIMERA-VECTOR_NACV.py
Qchem50-EXTRACT_NACME.sh		Qchem50-EXTRACT_NACME.sh
Qchem50-PRINT_GRADIENT.py		Qchem50-PRINT_GRADIENT.py
Qchem50-PRINT_GRAD_DIFF.py		Qchem50-PRINT_GRAD_DIFF.py
Qchem50-PRINT_NACV.py		Qchem50-PRINT_NACV.py
README.md		README.md
REFIT-DIABATS.m		REFIT-DIABATS.m
ROTMAT-FIT.m		ROTMAT-FIT.m
SCALE_PROJ.m		SCALE_PROJ.m
SIGNFIX-DIABMAT.m		SIGNFIX-DIABMAT.m
SWAP_COLS.m		SWAP_COLS.m
TM72-EXTRACT_excitations.py		TM72-EXTRACT_excitations.py
TheoDORE_PLOT_G09.py		TheoDORE_PLOT_G09.py
TheoDORE_PLOT_TURBO.py		TheoDORE_PLOT_TURBO.py
abcluster_gfn-xtb_interface.sh		abcluster_gfn-xtb_interface.sh
cclib_extract_converged_geoms.py		cclib_extract_converged_geoms.py
check_dens_ana.sh		check_dens_ana.sh
crosschk.sh		crosschk.sh
signfix.sh		signfix.sh

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