GAMESS
GAMESS represents G eneral A tomic M olecular and E lectronic S tructure S ystem and is the name of a software package for use in quantum chemistry . After its development was divided into the two branches GAMESS (UK) and GAMESS (US) in the 1980s, they are maintained individually and differ significantly. Many early developments have flowed from the UK ATMOL program.
GAMESS (UK)
GAMESS (UK) can perform a number of standard computational chemical calculations on electronic structures, for example Hartree-Fock , Møller-Plesset first and second order perturbation theory (MP2 and MP3), coupled cluster (CCSD and CCSD (T)), density functional theory ( DFT), Configuration Interaction (CI) and others. Calculations of valence bond wave functions are possible with the TURTLE code from JH van Lenthe.
GAMESS (UK) is developed by CFS , a software company under license from the UK's Council for the Central Laboratories of the Research Councils (CCLRC). The full version of the software is only free for academic researchers within the UK; Foreign researchers and industrial users have to pay license fees. A free demo version is available.
GAMESS (US)
| SCFTYP = | RHF | ROHF | UHF | GVB | MCSCF |
|---|---|---|---|---|---|
| Energy | Yes | Yes | Yes | Yes | Yes |
| Analytic gradient | Yes | Yes | Yes | Yes | Yes |
| Numerical Hessian | Yes | Yes | Yes | Yes | Yes |
| Analytic Hessian | Yes | Yes | Yes | Yes | Yes |
| MP2 energy | Yes | Yes | Yes | No | Yes |
| MP2 gradient | Yes | Yes | Yes | No | No |
| CI energy | Yes | Yes | No | Yes | Yes |
| CI gradient | Yes | No | No | No | No |
| CC energy | Yes | Yes | No | No | No |
| EOM energy | Yes | Yes | No | No | No |
| DFT energy | Yes | Yes | Yes | No | No |
| DFT gradient | Yes | Yes | Yes | No | No |
| TD-DFT energy | Yes | No | Yes | No | No |
| TDDFT gradient | Yes | No | No | No | No |
| MOPAC energy | Yes | Yes | Yes | Yes | No |
| MOPAC gradient | Yes | Yes | Yes | No | No |
The GAMESS (US) software package for computational chemistry was further developed independently of the British version by Mark S. Gordon at Iowa State University and is still managed by him to this day. Unlike GAUSSIAN, it does not have a commercial, but an academic license and is therefore free for academics. It is now comparable to GAUSSIAN in terms of function and performance and - not least for reasons of cost - has achieved widespread use. In addition to Mark Gordon's group, a large number of other theoretical-chemical working groups around the world are also involved in the development of GAMESS. The program is now available for all common platforms such as Mac OS , Linux and Windows .
Just like GAUSSIAN, GAMESS does not provide a graphical user interface. Data is input and output as text files in ASCII code. However, it is possible to combine GAMESS with various graphic programs that facilitate the input or evaluation of the output files.
Like the British version, GAMESS (US) is also compatible with the Hartree-Fock method (with RHF, ROHF and UHF), configuration interaction, coupled cluster, the Møller-Plesset perturbation theory and density functional theory, and also with MCSCF ( Multi configuration self -consistent field ).
See also
literature
- MF Guest, IJ Bush, HJJ van Dam, P. Sherwood, JMH Thomas, JH van Lenthe, RWA Havenith and J. Kendrick: The GAMESS-UK structure package: algorithms, developments and applications. In: Molecular Physics 103, 2005, pp. 719-747