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Quantum chemistry computer programs



Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree-Fock and some post-Hartree-Fock methods. They may also include density functional theory, molecular mechanics or semi-empirical quantum chemistry methods. They include both open source and commercial software. They are all large, often containing several separate programs. They have all developed over many years.

Additional recommended knowledge

The following table illustrates the capabilities of the most versatile software packages that show an entry in two or more columns of the table.

Package Molecular MechanicsSemi-EmpiricalHartree-FockPost-Hartree-Fock methodsDensity Functional Theory
ACESNNYYY
CADPACNNYYY
COLUMBUSNNYYN
DALTONNNYYY
GAMESS (UK)NYYYY
GAMESS (US)Y(*)YYYY
GAUSSIANYYYYY
JAGUARYNYYY
Materials StudioYYNNY
MOLCASYYYYY
MOLPRONNYYY
MPQCNNYYY
NWChemYNYYY
PLATOYNNNY
PQSYYYYY
PSINNYYN
Q-ChemYNYYY
SPARTAN 06 BY WAVEFUNCTION INCYYYYY
TURBOMOLEYNYYY

(*) Through interface to TINKER

See also

References

  • Young, David (2001). Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems. New York: John Wiley & Sons, 322 - 359. ISBN 0-471-33368-9. 
 
This article is licensed under the GNU Free Documentation License. It uses material from the Wikipedia article "Quantum_chemistry_computer_programs". A list of authors is available in Wikipedia.
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