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3dna

auto-qchem

Quantum mechanical descriptor generation

beamer-tips

benchmark-qm

Let's benchmark quantum chemistry packages!

cclib

Parsers and algorithms for computational chemistry logfiles

cefine

commandline define

clmb

Coulomb Python Project (CLMB)

eopdev

estampes

A simple API to parse and process data related to spectroscopy

exciton1d

Repository containing program to calculate the absorption spectrum and band dispersion of 1D aggregates.

exciton_coupling

Various methods to calculate the excitonic coupling in molecular pairs

exp2d

Exciton-polaritons in artificial 2D lattices

fcc_tools

Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)

ff.py

flux-beamer

Flux is a modern style beamer presentation.

gammcor

gammcor code

hvpt-eds

ic_rate_constant_mpi

irc4orca

An Implementation of Morokuma's IRC method for the Orca Electronic Structure Software package

k_isc

ktikz

KtikZ provides a nice user interface for making pictures using TikZ.

matlab_real_space

Electronic structure code for molecules and clusters

mess

Master Equation system solver for determining (P,T)-dependent phenomenological rate constants

minflat-beamer

Minimal beamer theme in flat design

mobiotools

A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories.

molfc

A package for the computation of electronic spectra in the harmonic approximation.

mtheme

Beamer theme inspired from modern theme

mtheme-1

A modern LaTeX Beamer theme

nast

Nonadiabatic statistical theory package for predicting kinetics of spin-dependent processes

natrc

Software for calculation non-adiabatic trasfer rate by using the Plotnikov-Bixon-Jortner method