Physical and Theoretical Software Chemistry

A general purpose ab initio electronic structure package that is capable of computing variety of properties based on various uncorrelated and correlated wavefunctions.

• Top/Science/Chemistry/Physical

• GaussSum - Collection of Python scripts which parse the output of Gaussian software or GAMESS calculations to extract information such as the progress software of the SCF cycles, geometry optimisation, UV-Vis/IR/Raman spectra, MO levels, software and MO contributions.
• WebMO - Web interface for the quantum chemistry packages MOPAC, software Gaussian, and GAMESS. Free version available for download; software pro version also available.
• WinMopac - Free graphical version of MOPAC 7 for windows, with an integrated molecular viewer (RasWin). Used for semiempirical molecular orbital calculations with the MNDO, AM1, and PM3 methods.
• Gamess - An ab initio quantum chemistry package GAMESS. software Developed by chemistry the Mark Gordon research group at software Iowa State University. Site chemistry is not GAMESS-Uk.
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• Atoms in Molecules (AIM2000) - Windows program for analyzing and visualizing molecules using physical and theoretical software the theory of Richard Bader. Demo version available.
• CRYSTAL Home Page - Unix program to compute the electronic structure of software periodic systems physical and theoretical within Hartree Fock, density functional or software various hybrid approximations. Documentation, physical and theoretical licensing, and downloads available.
• YAeHMOP - "Yet Another extended Huckel Molecular Orbital Package". Performs physical and theoretical physical and theoretical calculations and visualization for both molecular and extended physical and theoretical physical and theoretical materials in 1, 2, or 3 dimensions. Freely physical and theoretical physical and theoretical available in source form.
• Argus Lab - Molecular modeling program for Windows9x operating systems with 3D-builder, ab physical and theoretical initio calculation modules, and simple molecular mechanics. Includes version history, physical and theoretical citations, and contacts in Seattle, Washington.
• 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-sta
• PyQuante - "Python Quantum Chemistry" - an open-source suite of software programs for software developing quantum chemistry methods. Emphasis is software on simplicity, rather than software speed, but some bottlenecks software are written in C.
• ADF - ADF, the Amsterdam Density Functional program for the software treatment of chemistry complex chemical problems.
• Environment-Dependent Interatomic Potential (EDIP) - Codes in C and Fortran by Martin Z. physical and theoretical chemistry Bazant to model interatomic forces in covalent solids physical and theoretical chemistry and liquids which incorporates recent theoretical advances in physical and theoretical chemistry understanding the environment-dependence of (sigma) chemical bonding in physical and theoretical chemistry condensed phases.
• Zeta Potential - Zeta is a free (GPL) computer program which chemistry can be used to calculate the zeta potentials.
• Moloc - Molecular Design Software Suite for Irix, Linux, and software Windows. Includes features such as structure generation, molecular software mechanics, conformational search, molecular dynamics, and similarity analysis. software Free for academic users.
• Chemical Kinetics Simulator Software - Interactive method for modeling the reaction simulation in software inorganic and chemistry polymeric thin films. Includes history, package software contents, FAQ, publications, user chemistry feedback, and download from software IBM\'s Almaden Research Center in San chemistry Jose, California.
• Jaguar - A general purpose ab initio electronic structure package physical and theoretical chemistry that is capable of computing variety of properties physical and theoretical chemistry based on various uncorrelated and correlated wavefunctions.
• SHB_interactions - Free program based on Extended Hückel calculations and Mulliken overlap populations for measuring the strength of hydrogen bonds and other intermolecular interactions in drug-biopolimer complexes.
• CHEAQS - Windows program for calculating chemical equilibria, and solving speciation problems chemistry in aqueous systems. Includes database of equilibrium constants, publications chemistry list, terms, and free download from the Netherlands.
• Thermodynamic Modeling - About equilibrium composition, thermodynamic modeling, thermodynamic properties software of substances, physical and theoretical real gas properties, and computational software thermodynamics.
• 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.
• Zori - Open source quantum chemistry program for atoms and molecules using the quantum Monte Carlo method.
• CONFLEX2000 - Commercial conformational searching and analysis tools for Linux, software Mac OS X, and Windows. Compatible w/CAChe, ChemOffice, software and Amber. Screen shots, data sheet, ordering, and software trial versions available.
• Extensible Computational Chemistry Environment - Graphical user interface for Linux/Solaris/IRIX with visualization tools and a physical and theoretical data management framework for setting up, submitting, and analyzing computational physical and theoretical chemistry calculations.
• CHEMKED - Chemical kinetics of gas phase reactions. Databases, simulation, software and analysis software software for Windows. Demo version available.
• Banned By Gaussian - Site critical of Gaussian, Inc.\\'s licensing practices. Reports allegations of physical and theoretical Gaussian banning "competitors" from using their product.
• ORCA - Ab initio, DFT and semiempirical SCF-MO package, with physical and theoretical specific emphasis on spectroscopic properties of open-shell molecules. physical and theoretical Free binaries for academic users are available for physical and theoretical a variety of platforms.
• Motofit - Co-refines Neutron and X-ray reflectometry data, using Parratt recursion and chemistry least squares fitting. It works in the IGOR Pro environment chemistry (TM Wavemetrics).
• CHEMKIN Collection Software - Simulates complex chemical kinetics in reacting flow.
• MOLCAS - Program for an accurate ab initio treatment of physical and theoretical very general electronic structure problems for molecular systems physical and theoretical in both ground and excited states. Online manuals, physical and theoretical billboard and patches for MOLCAS.

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