42 packages found. Page 1 of 1.

Name Version Votes Popularity? Description Maintainer
nwchem 7.0.2-2 8 0.41 Ab initio computational chemistry software package a.kudelin
python-pyscf 2.0.1-1 2 0.09 Python module for quantum chemistry katherlee
libcint 4.4.3-1 2 0.06 General GTO integrals for quantum chemistry katherlee
perl-chemistry-elements 1.075-3 1 0.04 Perl extension for working with Chemical Elements awacha
nwchem-bin 7.0.2.1-1 3 0.00 Open Source High-Performance Computational Chemistry (Debian binary build) berquist
cp2k-bin 7.1-1 2 0.00 A quantum chemistry and solid state physics software package for atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. (precompiled, OpenMP) berquist
wxmacmolplt 7.7.2-1 8 0.00 An open-source gui for preparing, submitting and visualizing input and output for the GAMESS quantum chemistry package. hseara
python2-pyquante2-git r548.4b05475-1 0 0.00 Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me. (git version) berquist
python2-pyquante 1.6.5-1 0 0.00 An open-source suite of programs for developing quantum chemistry methods written in Python. berquist
python2-openbabel 3.1.1-1 0 0.00 A library designed to interconvert between many file formats used in molecular modeling and computational chemistry: Python2 bindings awacha
python2-chemlab-git 0.4.1.r725.cc10e09-1 0 0.00 A general Python library for computational chemistry (git version) berquist
python-qcengine 0.23.0-1 0 0.00 Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry berquist
python-qcelemental 0.24.0-1 0 0.00 Periodic table, physical constants, and molecule parsing for quantum chemistry berquist
python-pyscf-git 1.7.6a1.r104.g09eca1f68-1 1 0.00 Python-based Simulations of Chemistry Framework katherlee
python-pyquante2-git r548.4b05475-1 0 0.00 Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me. (git version) berquist
python-openchemistrypy-git 0.0.22-1 1 0.00 OpenChemistry python libraries. shivupa
python-chemlab-git 0.4.1.r725.cc10e09-1 0 0.00 A general Python library for computational chemistry (git version) berquist
python-cclib-git 1.7.2.r3755.5a881638-1 0 0.00 A library for parsing and interpreting the results of computational chemistry packages. (git version) berquist
python-cclib 1.7.1-1 1 0.00 A library for parsing and interpreting the results of computational chemistry packages. berquist
python-basis_set_exchange 0.8.12-1 0 0.00 A repository for quantum chemistry basis sets berquist
psi4-git-gccmkl master-2 0 0.00 Open-source quantum chemistry shivupa
psi4-git master-1 3 0.00 Open-source quantum chemistry orphan
perl-chemistry-mol 0.38-1 0 0.00 Molecule object toolkit orphan
openbabel2 2.4.1-1 0 0.00 A library designed to interconvert between many file formats used in molecular modeling and computational chemistry (libs only) orphan
openbabel-git 3.0.90.r5774.686ee22f2-1 3 0.00 A library designed to interconvert between many file formats used in molecular modeling and computational chemistry (git version, builds Python bindings) berquist
nwchem-git r28217.efdd7b6c36-1 0 0.00 Ab initio computational chemistry software package (SVN trunk via Git) berquist
nwchem-data 7.0.2.1-1 1 0.00 Open Source High-Performance Computational Chemistry (basis sets, FF params needed for Debian binary build) berquist
mrchem 1.0.0_alpha1-1 0 0.00 MRChem: MultiResolution Chemistry shivupa
mopac7 1.15-1 6 0.00 Computational chemistry library, that provides function to ghemical ConnorBehan
liboglappth 1.0.0-2 7 0.00 Library containing computational chemistry facility of ghemical ConnorBehan
libghemical 3.0.0-2 7 0.00 Library containing computational chemistry facility of ghemical ConnorBehan
libcint-git 4.0.7.r2.ge0cc399-2 0 0.00 General GTO integrals for quantum chemistry shivupa
libcint-cint3 3.0.18-1 0 0.00 General GTO integrals for quantum chemistry (cint3 branch) orphan
gnome-chemistry-utils 0.14.17-4 7 0.00 Gnome Chemistry Utilities (gcu). Includes gchempaint, a tool to draw molecules. orphan
ghemical-mpqc 3.0.0-3 3 0.00 Computational chemistry package. Version with enabled mpqc arcanis
ghemical 3.0.0-3 6 0.00 Computational chemistry package ConnorBehan
genchemlab 1.0.1-1 3 0.00 An application intended to simulate common general chemistry laboratory exercises ids1024
gabedit 2.5.1-1 3 0.00 A graphical user interface to computational chemistry packages Sylogista
freemol-svn r158-1 0 0.00 FreeMOL is an assembly of free and open source programs forming a framework for computational chemistry, informatics, structural biology and graphics orphan
cp2k 8.2.0-1 1 0.00 A quantum chemistry and solid state physics software package orphan
ccwatcher 1.2.0-1 1 0.00 A QT monitors the progress of computational chemistry calculations during runtime. mrbit
bader 1.0.4-1 2 0.00 Quantum chemistry - Bader population analysis specter119

42 packages found. Page 1 of 1.