GitHub - G-Kang/mol_processor: molecule processor

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 12 Commits
nwch_examples		nwch_examples
plot_orb_diagram		plot_orb_diagram
INDO1S.par		INDO1S.par
README		README
absorption.py		absorption.py
adf_mol.py		adf_mol.py
adf_mol.pyc		adf_mol.pyc
alpha.py		alpha.py
alpha_map.py		alpha_map.py
constants.py		constants.py
constants.pyc		constants.pyc
drho.py		drho.py
em_tau.py		em_tau.py
etpa.py		etpa.py
etpa_delay.py		etpa_delay.py
etpa_dw.py		etpa_dw.py
etpa_inter.py		etpa_inter.py
etpa_tau.py		etpa_tau.py
gaus_mol.py		gaus_mol.py
gaus_mol.pyc		gaus_mol.pyc
grid_info.dat		grid_info.dat
indo_mo.py		indo_mo.py
indo_sigma.py		indo_sigma.py
lineshape_test.py		lineshape_test.py
man_mol.py		man_mol.py
man_mol.pyc		man_mol.pyc
manual_raman.py		manual_raman.py
mol_assign.py		mol_assign.py
mol_assign.pyc		mol_assign.pyc
molecule.py		molecule.py
molecule.pyc		molecule.pyc
mopac_mol.py		mopac_mol.py
mopac_mol.pyc		mopac_mol.pyc
nmodes.inp		nmodes.inp
nwch_mol.py		nwch_mol.py
nwch_mol.pyc		nwch_mol.pyc
options		options
out2in.py		out2in.py
out2vibs.py		out2vibs.py
properties.py		properties.py
properties.pyc		properties.pyc
qchem_mol.py		qchem_mol.py
qchem_mol.pyc		qchem_mol.pyc
raman.py		raman.py
raman_avg.py		raman_avg.py
runadf_grid.py		runadf_grid.py
singlet.py		singlet.py
tdip.py		tdip.py
test_alpha.py		test_alpha.py
tpa.py		tpa.py
util.py		util.py
util.pyc		util.pyc
vibrations.py		vibrations.py
vibrations.pyc		vibrations.pyc
xyz_mol.py		xyz_mol.py
xyz_mol.pyc		xyz_mol.pyc

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Essential functions for calculating interstate transition dipoles are in molecule.py file:
1. calc_interst_tdip
2. calc_etpa_cs

calc_etpa_cs calculates ETPA cross section using the transition dipoles calculated with calc_interst_tdip function. This function reads transition dipoles written in the output file from NWChem claculation.