Benchmark full-CI calculation on C2H2:: comparison with (SC)2-CI and other truncated-CI approaches

被引：15

作者：

Ben-Amor, N

Evangelisti, S

Maynau, D

Rossi, E

机构：

[1] Universite Paul Sabatier, Phys Quant Lab, URA 505, F-31062 Toulouse, France

[2] Univ Bologna, Dipartimento Chim Fis & Inorgan, I-40136 Bologna, Italy

[3] CINECA, I-40033 Casalecchio Di Reno, BO, Italy

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 288卷 / 2-4期

关键词：

D O I：

10.1016/S0009-2614(98)00289-9

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：

Large-scale full configuration interaction (FCI) calculations are presented on the acetylene molecule using several basis sets. The largest calculation involves more than five billion symmetry-adapted Slater determinants. The FCI results are compared with those obtained using the (SC)(2)-CI method, that corrects the size-consistency defect of truncated CI schemes. A comparison with other truncated-CI calculations, of both contracted and uncontracted type, is also done. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：348 / 355

页数：8

共 34 条

[21] EIGENVALUE PROBLEM FORMULATION OF COUPLED-CLUSTER EXPANSIONS THROUGH INTERMEDIATE HAMILTONIANS [J].