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1d-dvr

1 dimensional discrete variable representation methodology

afssh_modifications

ctramer

dynemol

DynEMol: tools for studying Dynamics of Electrons in Molecules

entangeled_program

** DEVELOPMENT VERSION ** A program which allows users to study correlated trajectory dynamics using different Hamiltonians

fgr

Equilibrium and Non-Equilibrium Fermi's Golden Rule for Charge Transfer Rates

fgr-1

FGR Transfer Rate

fmspy

FMS Dynamics in python

gauss_hermite_dvr

hefei-namd

ab-initio nonadiabatic molecular dynamics program

heom_amber

ietsim

Simulations of Interfacial Electron Transfer

isdb

Input (and) Structure Data Base

jade

JADE: an on-the-fly surface hopping package for poly-atomic systems developed by Prof. Z. Lan and co-workers (http://jade-package.github.io/JADE)

libra-code

libra-gamess_interface

libra-x

modifiedmopac

mopac_scripts

Scripts to handle input file generation, calculation submission, and calculation of properties using OpenMopac

mopacwithlibra

A place to keep and update code

mqds

A High-Performance Molecular Quantum Dynamics and Spectroscopy package for general system-bath problems

nexmd

pydvr

A python DVR implementation

pysces

Documentation of the Pysces code

pyspawn17

A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations

pyxaid-code

The main branch of the Pyxaid code

pyxaid-code-mpi

pyxaid2

qmflows-namd

Package to calculate several properties related to the Nonadiabatic behaviour of a molecular system.

qtes-code

QTES code from January of 2017