Improvements in Algorithms for Two Electron Repulsion Integrals Evaluation in Gaussian Type Basis Sets

2007 ◽  
Author(s):  
Marcin Makowski ◽  
Theodore E. Simos ◽  
George Maroulis
Keyword(s):  
Basis Sets ◽  
Gaussian Type ◽  
Electron Repulsion ◽  
Electron Repulsion Integrals

PRACTICAL PERFORMANCE ASSESSMENT OF ACCOMPANYING COORDINATE EXPANSION RECURRENCE RELATION ALGORITHM FOR COMPUTATION OF ELECTRON REPULSION INTEGRALS

2005 ◽  
Vol 04 (01) ◽  
pp. 139-149 ◽  
Author(s):  
MICHIO KATOUDA ◽  
MASATO KOBAYASHI ◽  
HIROMI NAKAI ◽  
SHIGERU NAGASE
Keyword(s):  
Computer Program ◽  
Recurrence Relation ◽  
Basis Set ◽  
Basis Sets ◽  
Processing Unit ◽  
Central Processing ◽  
Cpu Time ◽  
Electron Repulsion ◽  
Electron Repulsion Integrals ◽  
Practical Performance

We have developed a computer program for evaluation of electron repulsion integrals (ERIs) based on the accompanying coordinate expansion recurrence relation (ACE-RR) algorithm, which has been recently developed as an efficient algorithm for computation of ERIs using Pople-type basis sets (STO-3G and 6-31G, for example) and derivatives of ERIs [Kobayashi and Nakai, J Chem Phys121:4050 2004]. The computer program can be linked to GAMESS ab initio quantum chemistry program. The practical performance of the ACE-RR method is assessed by means of the central processing unit (CPU) time for the first direct self-consistent field cycle on a model system (4 × 4 × 4 cubic hydrogen lattice), taxol ( C 47 H 51 NO 14), and valinomycin ( C 54 H 90 N 6 O 18) using Pople-type basis sets. The considerable efficiency of the present ACE-RR method is demonstrated by measuring the CPU time. The present ACE-RR method is comparable to or at most 30% faster than the Pople–Hehre method which is also designed for efficient computation of ERIs using Pople-type basis sets. Furthermore, the ACE-RR method is drastically faster than the Dupuis–Rys–King method in the case where the degree of contraction of Pople-type basis sets is high: 7.5 times faster in the case of valinomycin using STO-6G basis set, for example.

A highly efficient algorithm for electron repulsion integrals over relativistic four-component Gaussian-type spinors

2002 ◽  
Vol 116 (23) ◽  
pp. 10122-10128 ◽  
Author(s):  
Takeshi Yanai ◽  
Takahito Nakajima ◽  
Yasuyuki Ishikawa ◽  
Kimihiko Hirao
Keyword(s):  
Efficient Algorithm ◽  
Gaussian Type ◽  
Electron Repulsion ◽  
Highly Efficient ◽  
Electron Repulsion Integrals
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