A full-configuration benchmark for the N-2 molecule

被引：60

作者：

Rossi, E

Bendazzoli, GL

Evangelisti, S

Maynau, D

机构：

[1] Univ Toulouse 3, Phys Quant Lab, UMR 5626, F-31062 Toulouse, France

[2] CINECA, I-40033 Casalecchio di Reno, BO, Italy

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

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 310卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(99)00791-5

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：

A full-configuration interaction (FCI) calculation has been performed for the nitrogen molecule using an ANO [4s3p1d] basis set. The FCI space for such a system contains about 9.68 x 10(9) symmetry-adapted Slater determinants. The FCI results are compared with several approximate methods, both of single- and multi-reference type, in order to test their accuracy. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：530 / 536

页数：7

共 31 条

[1] DIFFERENT FORMS OF THE 0TH-ORDER HAMILTONIAN IN 2ND-ORDER PERTURBATION-THEORY WITH A COMPLETE ACTIVE SPACE SELF-CONSISTENT-FIELD REFERENCE FUNCTION [J].