AB-INITIO CALCULATION OF NONADIABATIC COUPLINGS USING MELD

被引：35

作者：

CASTILLO, JF

ERREA, LF

MACIAS, A

MENDEZ, L

RIERA, A

机构：

[1] UNIV AUTONOMA MADRID,DEPT QUIM,E-28049 MADRID,SPAIN

[2] CSIC,E-28006 MADRID,SPAIN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 103卷 / 06期

关键词：

D O I：

10.1063/1.469687

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 present a numerical differentiation technique for the calculation of directional derivatives of electronic wave functions evaluated using a multireference configuration interaction method. The technique has been implemented in the set of programs MELD, and its application is illustrated by calculations of nonadiabatic couplings for the ArH2+ quasimolecule. (C) 1995 American Institute of Physics.

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页码：2113 / 2116

页数：4

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