A PARALLEL VECTORIZED IMPLEMENTATION OF TRIPLE EXCITATIONS IN CCSD(T) - APPLICATION TO THE BINDING-ENERGIES OF THE ALH3, ALH2F, ALHF2 AND ALF3 DIMERS

被引：84

作者：

RENDELL, AP ^{[1
]}

LEE, TJ ^{[1
]}

KOMORNICKI, A ^{[1
]}

机构：

[1] POLYATOM RES INST, MT VIEW, CA 94043 USA

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 178卷 / 5-6期

基金：

美国国家航空航天局;

关键词：

D O I：

10.1016/0009-2614(91)87003-T

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An efficient method for evaluating various non-iterative estimates of connected triple excitations in coupled-cluster theory is outlined and related to a similar expression occurring in Moller-Plesset perturbation theory. The method is highly vectorized and capable of utilizing multiple processors on a shared-memory machine, leading to computational rates in excess of one billion floating-point operations per second on four processors of a CRAY Y-MP. Using the new procedure, the binding energies of the D2h diborane-type dimers of AlH3, AlH2F, AlHF2 and AlF3 have been determined to be 32, 40, 20 and 47 kcal/mol, respectively. For Al2F6, the correlation procedure includes 232 molecular orbitals and over 1.5 x 10(6) single and double coupled-cluster amplitudes, effectively accounting for over 2 x 10(9) connected triple excitations.

引用

页码：462 / 470

页数：9

共 35 条

[31] COMPARISON OF COUPLED-CLUSTER METHODS WHICH INCLUDE THE EFFECTS OF CONNECTED TRIPLE EXCITATIONS [J].