Note on the calculation of analytical hessians in the zeroth-order regular approximation (ZORA)

被引：6

作者：

van Lenthe, J. H. ^{[1
]}

Van Lingen, J. N. J. ^{[1
]}

机构：

[1] Univ Utrecht, Dept Chem, Debye Inst, Theoret Chem Grp, NL-3584 CH Utrecht, Netherlands

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2006年 / 106卷 / 12期

关键词：

ZORA; analytical Hessian; scalar relativistic;

D O I：

10.1002/qua.21047

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：

The previously proposed atomic zeroth-order regular approximation (ZORA) approach, which was shown to eliminate the gauge dependent effect on gradients and to be remarkably accurate for geometry optimizations, is tested for the calculation of analytical second derivatives. It is shown that the resulting analytic second derivatives are indeed exact within this approximation. The method proves to yield frequencies that are remarkably close to the experimental frequency for uranium hexafluoride but less satisfactory for the gold dimer. (C) 2006 Wiley Periodicals, Inc.

引用

页码：2525 / 2528

页数：4

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