C6 DISPERSION COEFFICIENTS IN MULTICONFIGURATION SELF-CONSISTENT FIELD LINEAR RESPONSE THEORY

被引:44
作者
FOWLER, PW
JORGENSEN, P
OLSEN, J
机构
[1] AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS,DENMARK
[2] UNIV LUND,CTR CHEM,DIV THEORET CHEM,S-22007 LUND 7,SWEDEN
关键词
D O I
10.1063/1.459448
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
An algorithm for the evaluation of correlated dipole-dipole dispersion coefficients by direct MCSCF linear response theory is presented. Stepwise construction of a pseudo-state basis using eigenvectors of successive (Cauchy) moments of the linear response function gives an efficient scheme for obtaining polarizabilities at imaginary frequency. The scheme is also useful for polarizabilities on the real axis below the frequency of the first dipole-allowed transition. Sample calculations of C6 coefficients are described for a range of two-electron (H-, He, Li+, Be2+, H2, and H3+) and many-electron (Be, N, N2) closed- and open-shell systems. © 1990 American Institute of Physics.
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页码:7256 / 7263
页数:8
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