GitHub - diegoarmino/specpy: Python implementation of Heller's time-dependent theory of quantum dynamics for resonant Raman, absorption and fluorescence spectroscopies.

diegoarmino / specpy Public

Python implementation of Heller's time-dependent theory of quantum dynamics for resonant Raman, absorption and fluorescence spectroscopies.

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Name		Name	Last commit message	Last commit date
Latest commit History 48 Commits
.ipynb_checkpoints		.ipynb_checkpoints
__pycache__		__pycache__
anth-gaus/b3lyp-631		anth-gaus/b3lyp-631
formamide		formamide
hemo/pbe-631		hemo/pbe-631
pca		pca
phycocyanobilin		phycocyanobilin
tht-gaus		tht-gaus
THT_fluorescence.py		THT_fluorescence.py
THT_uvvis.py		THT_uvvis.py
THT_vibrational_raman.py		THT_vibrational_raman.py
Untitled.ipynb		Untitled.ipynb
anthracene-fluorescence.py		anthracene-fluorescence.py
anthracene-uvvis-comparison-to-experiment.svg		anthracene-uvvis-comparison-to-experiment.svg
anthracene-uvvis-fluo.svg		anthracene-uvvis-fluo.svg
calc_deltas.bin		calc_deltas.bin
calc_deltas.f90		calc_deltas.f90
chekunits.nb		chekunits.nb
compile.bash		compile.bash
disp.dat		disp.dat
formamide_abs-flu.py		formamide_abs-flu.py
formamide_raman.py		formamide_raman.py
heller-applications.py		heller-applications.py
old-uvvis.svg		old-uvvis.svg
output.dat		output.dat
pca_abs-flu.py		pca_abs-flu.py
ramanlib.py		ramanlib.py
ramanlib.py.bak		ramanlib.py.bak
td-gradients.dat		td-gradients.dat
test-fourier-transform.nb		test-fourier-transform.nb
tht_excitation.svg		tht_excitation.svg
tht_raman.svg		tht_raman.svg