Rapid computation of all sets of electron-repulsion integrals for large-scale molecules

✍ Scribed by Hajime Takashima; Kunihiro Kitamura

• Book ID: 104108371
• Publisher: Elsevier Science
• Year: 2003
• Tongue: English
• Weight: 232 KB
• Volume: 377
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/s0009-2614(03)01091-1

✦ Synopsis

A concept of nonredundant sets of primitive gaussian basis functions is described, which proved highly efficient for rapid computing all sets of electron-repulsion integrals. Combination of the RT parallel algorithm with the nonredundant method demonstrated performance faster than the GAMESS AMESS program by a margin greater than fivefold even with a single processor calculation, making it ideal for large-scale SCF calculations. Further performance gains require accelerating calculations of initial auxiliary integrals.