Ab initio quantum chemistry on the Cray T3E massively parallel supercomputer: II
✍ Scribed by Sosa, C. P.; Ochterski, J.; Carpenter, J.; Frisch, M. J.
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 272 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Gaussian-94 is the series of electronic structure programs. It is an integrated system to model a broad range of molecular systems under a variety of conditions, performing its calculations from the basic laws of quantum chemistry. This new version includes methods and algorithms for scalable massively parallel systems such as the Cray T3E supercomputer. In this study, we discuss the performance of Gaussian using large number of processors. In particular, we analyze the scalability of methods such as Hartree᎐Fock and Ž . density functional theory DFT , including first and second derivatives. In addition, we explore scalability for CIS, MP2, and MCSCF calculations. Scalability and speedups were investigated for most of the examples with up to 64 process Ž Ž . elements. A single-point energy calculation B3-LYPr6-311 qq G 3df,3p was tested with up to 512 process elements.