Chemistry: Software: Physical and Theoretical

the entire directory only this category

Advanced Search

Home : Chemistry : Software : Physical and Theoretical
LINKS:
Pages: 1 2 [>>]
ADF http://www.scm.com ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems. AOMix http://www.sg-chem.net/ 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. ArgusLab http://www.planaria-software.com/ A free molecular modeling program for Windows9x operating systems with 3D-builder, various ab initio calculation modules and simple molecular mechanics. CASTEP - CAmbridge Serial Total Energy Package http://www.tcm.phy.cam.ac.uk/castep/ Uses density functional theory to provide an atomic-level description of materials and molecules. CHEAQS http://home.tiscali.nl/cheaqs Free windows program for calculating chemical equilibria in aquatic systems. CHEAQS solves speciation problems and includes a customizable database of equilibrium constants. Chemical Kinetics Simulator Software https://www.almaden.ibm.com/st/computational_science/ck/msim/ An easy-to-use, rapid, interactive method for the simulation of chemical reactions. CHEMKIN Collection Software http://www.chemkin.com/ Simulates complex chemical kinetics in reacting flow. CONFLEX2000 http://www.conflex.us/ 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. CRYSTAL Home Page http://www.crystal.unito.it/ Unix program to compute the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. Documentation, licensing, and downloads available. Environment-Dependent Interatomic Potential (EDIP) http://www-math.mit.edu/~bazant/EDIP/ Codes in C and Fortran by Martin Z. Bazant to model interatomic forces in covalent solids and liquids which incorporates recent theoretical advances in understanding the environment-dependence of (sigma) chemical bonding in condensed phases. Extensible Computational Chemistry Environment http://ecce.emsl.pnl.gov/ Graphical user interface for Linux/Solaris/IRIX with visualization tools and a data management framework for setting up, submitting, and analyzing computational chemistry calculations. Gamess http://www.msg.ameslab.gov/GAMESS/GAMESS.html An ab initio quantum chemistry package GAMESS. Developed by the Mark Gordon research group at Iowa State University. Site is not GAMESS-Uk. Gamess-Uk http://www.dl.ac.uk/CCP/CCP1/gamess.html Free program derived from the original GAMESS code. GaussSum http://gausssum.sourceforge.net/ 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. Jaguar http://www.schrodinger.com/Products/jaguar.html A general purpose ab initio electronic structure package that is capable of computing variety of properties based on various uncorrelated and correlated wavefunctions. MINEQL http://www.mineql.com/mineql.html Chemical equilibrium modeling system for low-temperature applications. Useful in aquatic chemistry applications. MOLCAS http://www.teokem.lu.se/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. Moloc http://www.moloc.ch/ 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. MOMix and ALP-Vibro http://www.chem.yorku.ca/grad/SG/momix.htm Programs for Quantum Chemistry. MOMix (electron population analysis). ALP-vibro (animation of molecular vibrations). Spectrum Wizard. Spectra http://chemistry.anl.gov/downloads/spectra/ Windows program for the interactive analysis of crystal field spectra of f-block elements. Thermodynamic Modeling http://gbelov.tripod.com About equilibrium composition, thermodynamic modeling, thermodynamic properties of substances, real gas properties, and computational thermodynamics. WebMO http://www.webmo.net/ Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available for download; pro version also available. WinMopac http://www.psu.ru/science/soft/winmopac/index_e.html 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. YAeHMOP http://yaehmop.sourceforge.net/ "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. Zeta Potential http://zeta-potential.sourceforge.net/ Zeta is a free (GPL) computer program which can be used to calculate the zeta potentials.
Pages: 1 2 [>>]

HOME | ADD A LINK | MODIFY A LINK | LOGIN

� atomseek.com
Website Development by MIRO

UFO Seek Forum� is a growing community for discussion of UFO-Paranormal, mysterious and unexplained topics.