Quantum chemistry computer programs
From Wikipedia, the free encyclopedia
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.
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 Mechanics | Semi-Empirical | Hartree-Fock | Post-Hartree-Fock methods | Density Functional Theory |
| ACES | N | N | Y | Y | Y |
| CADPAC | N | N | Y | Y | Y |
| COLUMBUS | N | N | Y | Y | N |
| DALTON | N | N | Y | Y | Y |
| GAMESS (UK) | N | Y | Y | Y | Y |
| GAMESS (US) | Y(*) | Y | Y | Y | Y |
| GAUSSIAN | Y | Y | Y | Y | Y |
| JAGUAR | Y | N | Y | Y | Y |
| Materials Studio | Y | Y | N | N | Y |
| MOLCAS | Y | Y | Y | Y | Y |
| MOLPRO | N | N | Y | Y | Y |
| MPQC | N | N | Y | Y | Y |
| NWChem | Y | N | Y | Y | Y |
| PC GAMESS | Y(**) | Y | Y | Y | Y |
| PLATO | Y | N | N | N | Y |
| PQS | Y | Y | Y | Y | Y |
| PSI | N | N | Y | Y | N |
| Q-Chem | Y | N | Y | Y | Y |
| SPARTAN 06 BY WAVEFUNCTION INC | Y | Y | Y | Y | Y |
| TURBOMOLE | Y | N | Y | Y | Y |
(*) Through interface to TINKER
(**) Through Ascalaph
[edit] See also
- Density functional theory programs
- Molecular mechanics programs
- Semi-empirical programs
- Solid state system programs with periodic boundary conditions.
- Valence Bond programs
[edit] 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.
