Software for chemical thermodynamics, chemical kinetics, molecular dynamics, quantum chemistry, etc.
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12-16-2014 05:06 AM
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ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems.
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12-16-2014 05:06 AM
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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...
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12-16-2014 05:06 AM
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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.
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12-16-2014 05:06 AM
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Graphic interface for the quantum mechanics program PC GAMESS. Ascalaph Quantum provides the generation and editing of molecular models.
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12-16-2014 05:06 AM
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Windows program for analyzing and visualizing molecules using the theory of Richard Bader. Demo version available.
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12-16-2014 05:06 AM
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Site critical of Gaussian, Inc.'s licensing practices. Reports allegations of Gaussian banning "competitors" from using their product.
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12-16-2014 05:06 AM
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Uses density functional theory to provide an atomic-level description of materials and molecules.
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12-16-2014 05:06 AM
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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.
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12-16-2014 05:06 AM
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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.
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12-16-2014 05:06 AM
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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...
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12-16-2014 05:06 AM
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Simulates complex chemical kinetics in reacting flow.
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12-16-2014 05:06 AM
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Unix program to compute the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. Documentation, licensing, and downloads available.
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12-16-2014 05:06 AM
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Spectral simulation program, allowing the user to simulate laser-induced fluorescence, absorption and emission spectra of diatomic molecules.
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12-16-2014 05:06 AM
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Graphical user interface for Linux/Solaris/IRIX with visualization tools and a data management framework for setting up, submitting, and analyzing computational chemistry calculations.
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12-16-2014 05:06 AM
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An ab initio quantum chemistry package GAMESS. Developed by the Mark Gordon research group at Iowa State University. Site is not GAMESS-Uk.
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12-16-2014 05:06 AM
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Free program derived from the original GAMESS code.
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12-16-2014 05:06 AM
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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.
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12-16-2014 05:06 AM
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Chemical equilibrium modeling system for low-temperature applications. Useful in aquatic chemistry applications.
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12-16-2014 05:06 AM
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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.
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12-16-2014 05:06 AM
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Programs for Quantum Chemistry. MOMix (electron population analysis). ALP-vibro (animation of molecular vibrations). Spectrum Wizard.
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12-16-2014 05:06 AM
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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.
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12-16-2014 05:06 AM
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Open source program package for calculation of thermodynamic functions from molecular data.
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12-16-2014 05:06 AM
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"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.
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12-16-2014 05:06 AM
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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.
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12-16-2014 05:06 AM
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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.
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