COUPLED CLUSTER ENERGY DERIVATIVES - ANALYTIC HESSIAN FOR THE CLOSED-SHELL COUPLED CLUSTER SINGLES AND DOUBLES WAVE-FUNCTION - THEORY AND APPLICATIONS

被引：249

作者：

KOCH, H

JENSEN, HJA

JORGENSEN, P

HELGAKER, T

SCUSERIA, GE

SCHAEFER, HF

机构：

[1] UNIV OSLO,DEPT CHEM,N-0315 OSLO 3,NORWAY

[2] UNIV GEORGIA,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 92卷 / 08期

关键词：

D O I：

10.1063/1.457710

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：

Expressions for coupled cluster molecular energy derivatives up to third order are presented and the molecular gradient and Hessian are implemented in a computer code for the CCSD wave function. Sample calculations on water and hydrogen peroxide indicate that significant savings are obtained by calculating the Hessian analytically rather than by finite differences. © 1990 American Institute of Physics.

引用

页码：4924 / 4940

页数：17

共 54 条

[1]

Adamowic L., 1984, INT J QUANTUM CHEM S, V18, P245

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