TRIPLE AND QUADRUPLE EXCITATION CONTRIBUTIONS TO THE BINDING IN BE CLUSTERS - CALIBRATION CALCULATIONS ON BE-3

被引：50

作者：

WATTS, JD

CERNUSAK, I

NOGA, J

BARTLETT, RJ

BAUSCHLICHER, CW

LEE, TJ

RENDELL, AP

TAYLOR, PR

机构：

[1] COMENIUS UNIV, DEPT PHYS CHEM, CS-84215 BRATISLAVA, CZECHOSLOVAKIA

[2] UNIV FLORIDA, CTR CHEM RES, INST INORGAN CHEM, GAINESVILLE, FL 32611 USA

[3] UNIV FLORIDA, DEPT PHYS, GAINESVILLE, FL 32611 USA

[4] NASA, AMES RES CTR, MOFFETT FIELD, CA 94035 USA

[5] ELORET INST, PALO ALTO, CA 94303 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 12期

关键词：

D O I：

10.1063/1.459226

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：

We have investigated the contribution of connected triple and quadruple excitations to the binding in Be3 by comparing various coupled-cluster (CC) and truncated configuration-interaction (CI) treatments with multireference CI (MRCI) and full CI (FCI) calculations. The CC method with single and double excitations (CCSD) produces results that differ substantially from more elaborate treatments, but most extensions to CCSD that account approximately for connected triple excitations perform very well. In contrast, good agreement with FCI for Be2 can be achieved only with the highest level CC and MRCI methods.

引用

页码：8875 / 8880

页数：6

共 25 条

[1] GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS [J].