ISSN:
0192-8651
Schlagwort(e):
molecular integral
;
electron repulsion integral
;
rapid algorithm
;
accompanying coordinate expansion method
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Informatik
Notizen:
A general algorithm for rapidly computing the electron repulsion integral (ERI) is derived for the ACE-b3k3 formula, which has been derived previously. [K. Ishida, Int. J. Quantum Chem., 59, 209 (1996)]. A computer program code that is universal for all types of Gaussian-type orbitals (GTOs) up to h-type can be constructed by the use of this general algorithm. It is confirmed that the ACE-b3k3 algorithm is numerically very stable even for higher order GTOs. It is found that, in a floating-point-operation (FLOP) count assessment, the ACE-b3k3 algorithm is the fastest among all methods available in the literature for (dd|dd), (ff|ff), (gg|gg), and (hh|hh) ERIs when the degree of contraction of the GTO is high. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 923-934, 1998
Zusätzliches Material:
2 Ill.
Materialart:
Digitale Medien
