AN IMPLEMENTATION OF ANALYTIC 2ND DERIVATIVES OF THE GRADIENT-CORRECTED DENSITY-FUNCTIONAL ENERGY

被引:228
作者
JOHNSON, BG [1 ]
FRISCH, MJ [1 ]
机构
[1] LORENTZIAN INC, N HAVEN, CT 06473 USA
关键词
D O I
10.1063/1.466887
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 report an implementation of analytic second derivatives with respect to nuclear displacement of the Kohn-Sham energy for gradient-corrected functionals. The second derivative equations are given in a form well-suited for computer implementation, and the exchange-correlation contributions are discussed in detail. The algorithms presented have favorable asymptotic exchange-correlation cost scaling requirements relative to other aspects of the calculation. The results obtained show that analytic calculation of Kohn-Sham second derivatives is indeed a viable technique in practice.
引用
收藏
页码:7429 / 7442
页数:14
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