A DIRECT ALGORITHM FOR SELF-CONSISTENT-FIELD LINEAR-RESPONSE THEORY AND APPLICATION TO C-60 - EXCITATION-ENERGIES, OSCILLATOR-STRENGTHS, AND FREQUENCY-DEPENDENT POLARIZABILITIES

被引:167
|
作者
WEISS, H
AHLRICHS, R
HASER, M
机构
[1] Institut für Physikalische Chemie und Elektrochemie, Lehrstuhl für Theoretische Chemie, Universität Karlsruhe, 7500 Karlsruhe
来源
JOURNAL OF CHEMICAL PHYSICS | 1993年 / 99卷 / 02期
关键词
D O I
10.1063/1.465370
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 direct self-consistent-field (SCF)-type algorithm and its implementation for the computation of linear response properties: excitation energies, oscillator strengths, and frequency-dependent polarizabilities within the time-dependent SCF or random phase approximation. The treatment of singles configuration interaction for electronic excitations and Hartree-Fock instability criteria are covered as special cases. The algorithm is based on proven direct SCF methodology. This, together with full exploitation of molecular symmetry, opens the way to the treatment of large molecules. Applications to C60 strongly support the assignment of the lowest-lying dipole allowed transition to the strong band at 3.8 eV.
引用
收藏
页码:1262 / 1270
页数:9
相关论文
共 2 条