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.

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页码：530 / 536

页数：7

相关论文

共 31 条

[21] DETERMINANT BASED CONFIGURATION-INTERACTION ALGORITHMS FOR COMPLETE AND RESTRICTED CONFIGURATION-INTERACTION SPACES [J].

OLSEN, J ;

ROOS, BO ;

JORGENSEN, P ;

JENSEN, HJA .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (04) :2185-2192

[22]

Rossi E, 1998, J COMPUT CHEM, V19, P658, DOI 10.1002/(SICI)1096-987X(19980430)19:6<658::AID-JCC7>3.0.CO

[23]

2-Q

[24] TOTALLY DRESSED SDCI CALCULATIONS - AN APPLICATION TO HF AND F2 [J].

SANCHEZMARIN, J ;

NEBOTGIL, I ;

MAYNAU, D ;

MALRIEU, JP .

THEORETICA CHIMICA ACTA, 1995, 92 (04) :241-252

[25] MULTIREFERENCE AVERAGED QUADRATIC COUPLED-CLUSTER METHOD - A SIZE-EXTENSIVE MODIFICATION OF MULTIREFERENCE CI [J].

SZALAY, PG ;

BARTLETT, RJ .

CHEMICAL PHYSICS LETTERS, 1993, 214 (05) :481-488

[26] APPROXIMATELY EXTENSIVE MODIFICATIONS OF THE MULTIREFERENCE CONFIGURATION-INTERACTION METHOD - A THEORETICAL AND PRACTICAL ANALYSIS [J].

SZALAY, PG ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (09) :3600-3612

[27]

Werner H. J., MOLPRO IS PACKAGE AB

[28] AN EFFICIENT INTERNALLY CONTRACTED MULTICONFIGURATION REFERENCE CONFIGURATION-INTERACTION METHOD [J].

WERNER, HJ ;

KNOWLES, PJ .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (09) :5803-5814

[29] DENSITY-MATRIX AVERAGED ATOMIC NATURAL ORBITAL (ANO) BASIS-SETS FOR CORRELATED MOLECULAR WAVE-FUNCTIONS .1. 1ST ROW ATOMS [J].

WIDMARK, PO ;

MALMQVIST, PA ;

ROOS, BO .

THEORETICA CHIMICA ACTA, 1990, 77 (05) :291-306

[30] VECTORIZABLE APPROACH TO MOLECULAR CI PROBLEMS USING DETERMINANTAL BASIS [J].

ZARRABIAN, S ;

SARMA, CR ;

PALDUS, J .

CHEMICAL PHYSICS LETTERS, 1989, 155 (02) :183-188

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