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.

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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
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

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.

Category: Computational chemistry software