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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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chemscripts

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

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

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