AMPAC is a general-purpose
semiempirical quantum chemistry
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions ...
program. It is marketed by Semichem, Inc.
and was developed originally by
Michael Dewar and his group.
The first version of AMPAC (2.1) was made available in 1985 through the Quantum Chemistry Program Exchange
QCPE. Subsequent versions were released through the same source, representing minor updates and optimized versions for other platforms.
In 1992
Semichem, Inc.was formed at Professor Dewar's urging to maintain and market the program. ''AMPAC 4.0 with Graphical User Interface'' was released in August of that year. Semichem's current version of AMPAC is 10.
AMPAC current implements the
SAM1 SAM1, or "Semiempirical ab initio Model 1", is a semiempirical quantum chemistry method for computing molecular properties. It is an implementation the general Neglect of Differential Diatomic Overlap (NDDO) integral approximation, and is efficient ...
,
AM1,
MNDO MNDO, or Modified Neglect of Diatomic Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Diatomic Differential Overlap integral approximation. ...
,
MNDO/d,
PM3,
MNDO MNDO, or Modified Neglect of Diatomic Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Diatomic Differential Overlap integral approximation. ...
C
MINDO/3, RM1 and PM6 semi-empirical methods and AMSOL and COSMO salvation models. Se
this pagefor a detailed description of AMPAC's current capabilities.
See also
*
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 (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT ...
References
Computational chemistry software
{{quantum-chemistry-stub