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Home / Science / Chemistry / Software / Physical and Theoretical
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Web Sites
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- ADF - ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems.
www.scm.com
- CHEAQS - Free windows program for calculating chemical equilibria in aquatic systems. CHEAQS solves speciation problems and includes a customizable database of equilibrium constants.
home.tiscali.nl/~vdiest11
- Chemical Kinetics Simulator Software - An easy-to-use, rapid, interactive method for the simulation of chemical reactions.
www.almaden.ibm.com/st/msim/ckspkg.html
- CHEMKIN Collection Software - Simulates complex chemical kinetics in reacting flow.
www.chemkin.com
- Jaguar - A general purpose ab initio electronic structure package that is capable of computing variety of properties based on various uncorrelated and correlated wavefunctions.
www.schrodinger.com/Products/jaguar.html
- MINEQL - Chemical equilibrium modeling system for low-temperature applications. Useful in aquatic chemistry applications.
www.mineql.com/mineql.html
- 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.
www.teokem.lu.se/molcas
- MOMix and ALP-Vibro - Programs for Quantum Chemistry. MOMix (electron population analysis). ALP-vibro (animation of molecular vibrations). Spectrum Wizard.
www.chem.yorku.ca/grad/SG/momix.htm
- Mopac 2000 - MOPAC 2000 is a general-purpose semiempirical quantum mechanics package for the study of chemical properties and reactions in gas, solution or solid-state.
www.schrodinger.com/Products/mopac.html
- Spectra - Windows program for the interactive analysis of crystal field spectra of f-block elements.
chemistry.anl.gov/downloads/spectra
- Thermodynamic Modeling - About equilibrium composition, thermodynamic modeling, thermodynamic properties of substances, real gas properties, and computational thermodynamics.
gbelov.tripod.com
- WebMO - Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available for download; pro version also available.
www.webmo.net
- Zoa - Windows program for the analysis of results of quantum chemical calculations. Provides tools to build and view molecules. Especially intended for the field of organic conjugated materials. Demo download available.
zoa.freeservers.com/index.htm
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