GitHub - AMC-dyn/PyMCE: Initial trial of a python MCE code

AMC-dyn / PyMCE Public

Initial trial of a python MCE code

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Name		Name	Last commit message	Last commit date
Latest commit History 48 Commits
.idea		.idea
bathCI		bathCI
bin		bin
filesRequired_v4_CSFs		filesRequired_v4_CSFs
filesneeded		filesneeded
src		src
CHD_geom.xyz		CHD_geom.xyz
Constants.py		Constants.py
Geometry_pyrazine.xyz		Geometry_pyrazine.xyz
Traj.py		Traj.py
Wigner_dist.py		Wigner_dist.py
derivatives.py		derivatives.py
expomol.cpython-39-x86_64-linux-gnu.so		expomol.cpython-39-x86_64-linux-gnu.so
freq.out		freq.out
geometry.xyz		geometry.xyz
initconds		initconds
initconds_trans		initconds_trans
initialize_traj.py		initialize_traj.py
initialqp.dat		initialqp.dat
initialqp_2.dat		initialqp_2.dat
input.py		input.py
integrator.py		integrator.py
main.py		main.py
main_HO.py		main_HO.py
main_MCE.py		main_MCE.py
overlaps.py		overlaps.py
propagators.py		propagators.py
template_molpro_ethylene.inp		template_molpro_ethylene.inp
vibs.molden		vibs.molden