- ADF
ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems.
http://www.scm.com
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0)
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- AOMix
A program for molecular orbital analysis. It calculates the MO compositions of the constituent chemical fragments from the output files of various quantum-chemical packages, analyzes chemical bonding using overlap populations, and generates density-of-states spectra. License required.
http://www.sg-chem.net/
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0)
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- Argus Lab
Molecular modeling program for Windows9x operating systems with 3D-builder, ab initio calculation modules, and simple molecular mechanics. Includes version history, citations, and contacts in Seattle, Washington.
http://www.arguslab.com/
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0)
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- CHEAQS
Windows program for calculating chemical equilibria, and solving speciation problems in aqueous systems. Includes database of equilibrium constants, publications list, terms, and free download from the Netherlands.
http://home.telfort.nl/cheaqs/
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0)
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- Chemissian
GUI-based program to build electronic and spin density and molecular orbital contour maps, plot experimental and CIS/TDDFT-calculated spectra, draw MO diagrams, analyze composition of MOs and calculate populations. Supports GAMESS and Gaussian outputs.
http://www.chemissian.com/
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0)
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- CONFLEX2000
Commercial conformational searching and analysis tools for Linux, Mac OS X, and Windows. Compatible w/CAChe, ChemOffice, and Amber. Screen shots, data sheet, ordering, and trial versions available.
http://www.conflex.us/
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0)
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- CRYSTAL Home Page
Unix program to compute the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. Documentation, licensing, and downloads available.
http://www.crystal.unito.it/
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0)
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- GaussSum
Collection of Python scripts which parse the output of Gaussian or GAMESS calculations to extract information such as the progress of the SCF cycles, geometry optimisation, UV-Vis/IR/Raman spectra, MO levels, and MO contributions.
http://gausssum.sourceforge.net/
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0)
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- MOLCAS
Program for an accurate ab initio treatment of very general electronic structure problems for molecular systems in both ground and excited states. Online manuals, billboard and patches for MOLCAS.
http://www.teokem.lu.se/molcas/
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0)
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- Moloc
Molecular Design Software Suite for Irix, Linux, and Windows. Includes features such as structure generation, molecular mechanics, conformational search, molecular dynamics, and similarity analysis. Free for academic users.
http://www.moloc.ch/
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0)
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- MPQC
The "Massively Parallel Quantum Chemistry Program". Computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. Free, available under the GPL.
http://www.mpqc.org/
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0)
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- Orbis
Educational software program for performing Simple Huckel Molecular Orbital analysis calculations, providing an easy to use method for estimating a variety of molecular orbital properties.
http://www.simplehuckel.com
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0)
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- PyQuante
"Python Quantum Chemistry" - an open-source suite of programs for developing quantum chemistry methods. Emphasis is on simplicity, rather than speed, but some bottlenecks are written in C.
http://pyquante.sourceforge.net/
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0)
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- PyVib2
Permits the automatic correlation of vibrational motions of molecules thereby allowing an understanding of Raman, Raman optical activity, infrared vibrational absorption, and vibrational circular dichroism spectra.
http://pyvib2.sourceforge.net
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0)
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- WebMO
Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available for download; pro version also available.
http://www.webmo.net/
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0)
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- YAeHMOP
"Yet Another extended Huckel Molecular Orbital Package". Performs calculations and visualization for both molecular and extended materials in 1, 2, or 3 dimensions. Freely available in source form.
http://yaehmop.sourceforge.net/
(Added: Mon Apr 04 2011 Hits: 0 Rating: 0.00 Votes: 0)
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