QUADRATIC RESPONSE FUNCTIONS FOR A MULTICONFIGURATIONAL SELF-CONSISTENT FIELD WAVE-FUNCTION

被引：209

作者：

HETTEMA, H

JENSEN, HJA

JORGENSEN, P

OLSEN, J

机构：

[1] AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS,DENMARK

[2] UNIV LUND,CTR CHEM,S-22100 LUND,SWEDEN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 02期

关键词：

D O I：

10.1063/1.463245

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 describe an efficient implementation of the quadratic response function for a multiconfiguration self-consistent field reference wave function. The quadratic response function determines the hyperpolarizability and its residues determine the two-photon transition matrix elements and the transition matrix elements between excited states. We report sample calculations for the hyperpolarizability of Ne and for the two-photon transition matrix elements of Ne and H-2.

引用

页码：1174 / 1190

页数：17

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