PC GAMESS

PC GAMESS/Firefly is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS (US) sources. However, it has mostly been rewritten (about 60-70% of the code), especially in platform-specific parts (memory allocation, disk input-output, network), mathematic functions (e.g., matrix operations), and quantum chemical methods (such as Hartree–Fock, Møller–Plesset perturbation theory, and density functional theory). Therefore, it is significantly faster than the original GAMESS. The main maintainer of the program is Alex Granovsky. From October 2008, the project is dissociated from GAMESS (US) and the Firefly name was added. Up to October 17, 2009, both names will be used but thereafter the package will be known solely as Firefly.^[1]

The Firefly website now includes the following notice for users of pre-Firefly versions of PC GAMESS:

As of December 4, 2009, the support of any PC GAMESS versions earlier than the first PC GAMESS/Firefly version 7.1.C is being abandoned. Therefore, users of the outdated PC GAMESS binaries (version 7.1.B and all earlier releases) are required to discontinue their use of the PC GAMESS and upgrade to Firefly.

See also

• GAMESS (US)
• GAMESS (UK)
• Quantum chemistry computer programs

References

1. ^ PC GAMESS Home Page

External links

• PC-GAMESS vs G98W MP4SDTQ Performance Comparison
• PC GAMESS SCF Benchmark
• Ascalaph Quantum graphic interface for PC GAMESS

This scientific software article is a stub. You can help Wikipedia by expanding it.v · Categories: Science software stubs Computational chemistry software Wikimedia Foundation. 2010. Игры ⚽ Поможем написать реферат Leclercqia WZKB Look at other dictionaries: GAMESS (US) — программа пакета вычислительной квантовой химии.[1][2][3] Аббревиатура расшифровывается как General Atomic and Molecular Electronic Structure System. В 1981 году появилось две стабильных ветви GAMESS: GAMESS (US) и GAMESS (UK), с тех пор их… …   Википедия GAMESS — steht für General Atomic Molecular and Electronic Structure System und ist die Bezeichnung für ein Softwarepaket zur Verwendung in der Quantenchemie. Nachdem dessen Entwicklung in den 1980er Jahren in die beiden Zweige GAMESS (UK) und GAMESS (US) …   Deutsch Wikipedia GAMESS (US) — is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System. [ Computational Chemistry , David Young, Wiley Interscience, 2001. Appendix A. A.2.3 pg 334, GAMESS ] [ cite… …   Wikipedia GAMESS (UK) — is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System. The original code split in 1981 into GAMESS (US) and GAMESS (UK) variants, which now differ significantly. Many of the early… …   Wikipedia GAMESS (UK) — GAMESS steht für General Atomic Molecular and Electronic Structure System und ist die Bezeichnung für ein Softwarepaket zur Verwendung in der Quantenchemie. Nachdem die Entwicklung von GAMESS in den 1980er Jahren in die beiden Zweige GAMESS (UK)… …   Deutsch Wikipedia GAMESS — is a computational chemistry software program and stands for General Atomic and Molecular Electronic Structure System. The original code of GAMESS split in 1981 and now the three version differ considerably:* GAMESS (US) * GAMESS (UK) * PC GAMESS …   Wikipedia GAMESS (US) — Bei GAMESS (US) handelt es sich um ein umfangreiches Software Paket für die Computerchemie, das von Mark Gordon an der Iowa State University entwickelt wurde und auch bis heute betreut wird. Es ist nicht zu verwechseln mit GAMESS (UK), das seit… …   Deutsch Wikipedia PC GAMESS — / Firefly  программный пакет для ab initio квантовохимических расчётов. Работает на Intel совместимых процессорах архитектур x86 и x86 64 (только 32 битная версия). Основана на коде пакета программ GAMESS (US). Автором было переписано 60… …   Википедия Firefly (программа) — У этого термина существуют и другие значения, см. Firefly. Firefly (ранее известен как PC GAMESS)   программный пакет для ab initio квантовохимических расчётов. Работает на Intel совместимых процессорах архитектур x86 и x86 64 (только 32… …   Википедия Fragment molecular orbital — The fragment molecular orbital method (FMO) is a computational method that can compute very large molecular systems with thousands of atoms using ab initio quantum chemical wave functions. Introduction The fragment molecular orbital method (FMO)… …   Wikipedia 18+ © Academic, 2000-2024 Contact us: Technical Support, Advertising Dictionaries export, created on PHP, Joomla, Drupal, WordPress, MODx. Mark and share Search through all dictionaries Translate… Search Internet Share the article and excerpts Direct link … Do a right-click on the link above and select “Copy Link”