Links in Category: Physical and Theoretical

Software for chemical thermodynamics, chemical kinetics, molecular dynamics, quantum chemistry, etc.

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Rating Link Name & Description Reverse Sort Order

Replies / Views Last Post

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ADF

12-16-2014 04:06 AM by Medical Links

ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems.

Views: 36
Replies: 0

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AOMix

12-16-2014 04:06 AM by Medical Links

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...

Views: 38
Replies: 0

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Argus Lab

12-16-2014 04:06 AM by Medical Links

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.

Views: 32
Replies: 0

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Ascalaph Quantum

12-16-2014 04:06 AM by Medical Links

Graphic interface for the quantum mechanics program PC GAMESS. Ascalaph Quantum provides the generation and editing of molecular models.

Views: 39
Replies: 0

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Atoms in Molecules (AIM2000)

12-16-2014 04:06 AM by Medical Links

Windows program for analyzing and visualizing molecules using the theory of Richard Bader. Demo version available.

Views: 37
Replies: 0

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Banned By Gaussian

12-16-2014 04:06 AM by Medical Links

Site critical of Gaussian, Inc.'s licensing practices. Reports allegations of Gaussian banning "competitors" from using their product.

Views: 42
Replies: 0

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CASTEP - CAmbridge Serial Total Energy Package

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CASTEP - CAmbridge Serial Total Energy Package

12-16-2014 04:06 AM by Medical Links

Uses density functional theory to provide an atomic-level description of materials and molecules.

Views: 41
Replies: 0

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CHEAQS Next

12-16-2014 04:06 AM by Medical Links

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.

Views: 35
Replies: 0

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Chemical Kinetics Simulator Software

12-16-2014 04:06 AM by Medical Links

Interactive method for modeling the reaction simulation in inorganic and polymeric thin films. Includes history, package contents, FAQ, publications, user feedback, and download from IBM's Almaden Research Center in San Jose, California.

Views: 40
Replies: 0

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Chemissian

12-16-2014 04:06 AM by Medical Links

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...

Views: 37
Replies: 0

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CHEMKIN Collection Software

12-16-2014 04:06 AM by Medical Links

Simulates complex chemical kinetics in reacting flow.

Views: 35
Replies: 0

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CRYSTAL Home Page

12-16-2014 04:06 AM by Medical Links

Unix program to compute the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. Documentation, licensing, and downloads available.

Views: 46
Replies: 0

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CyberWit Diatomic

12-16-2014 04:06 AM by Medical Links

Spectral simulation program, allowing the user to simulate laser-induced fluorescence, absorption and emission spectra of diatomic molecules.

Views: 40
Replies: 0

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Extensible Computational Chemistry Environment

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Extensible Computational Chemistry Environment

12-16-2014 04:06 AM by Medical Links

Graphical user interface for Linux/Solaris/IRIX with visualization tools and a data management framework for setting up, submitting, and analyzing computational chemistry calculations.

Views: 41
Replies: 0

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Gamess

12-16-2014 04:06 AM by Medical Links

An ab initio quantum chemistry package GAMESS. Developed by the Mark Gordon research group at Iowa State University. Site is not GAMESS-Uk.

Views: 37
Replies: 0

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GAMESS-UK

12-16-2014 04:06 AM by Medical Links

Free program derived from the original GAMESS code.

Views: 34
Replies: 0

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GaussSum

12-16-2014 04:06 AM by Medical Links

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.

Views: 35
Replies: 0

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MINEQL+

12-16-2014 04:06 AM by Medical Links

Chemical equilibrium modeling system for low-temperature applications. Useful in aquatic chemistry applications.

Views: 50
Replies: 0

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Moloc

12-16-2014 04:06 AM by Medical Links

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.

Views: 44
Replies: 0

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MOMix and ALP-Vibro

12-16-2014 04:06 AM by Medical Links

Programs for Quantum Chemistry. MOMix (electron population analysis). ALP-vibro (animation of molecular vibrations). Spectrum Wizard.

Views: 51
Replies: 0

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MPQC

12-16-2014 04:06 AM by Medical Links

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.

Views: 36
Replies: 0

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OpenThermo

12-16-2014 04:06 AM by Medical Links

Open source program package for calculation of thermodynamic functions from molecular data.

Views: 41
Replies: 0

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PyQuante

12-16-2014 04:06 AM by Medical Links

"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.

Views: 40
Replies: 0

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PyVib2

12-16-2014 04:06 AM by Medical Links

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.

Views: 43
Replies: 0

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Quantum Monte Carlo: CASINO

12-16-2014 04:06 AM by Medical Links

Provides highly accurate quantum-mechanical calculations for atoms, molecules, polymers, surfaces, crystals and various model systems. Developed at the Cavendish Laboratory, University of Cambridge and distributed free of charge.

Views: 41
Replies: 0

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