Comment on "Gradient-based direct normal-mode analysis" [J. Chem. Phys. 122, 184106 (2005)]

被引:9
|
作者
Reiher, M
Neugebauer, J
机构
[1] Univ Jena, Inst Chem Phys, D-07743 Jena, Germany
[2] Vrije Univ Amsterdam, NL-1081 HV Amsterdam, Netherlands
来源
JOURNAL OF CHEMICAL PHYSICS | 2005年 / 123卷 / 11期
关键词
D O I
10.1063/1.2033707
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
A comment on the efficient protocol for the direct gradient-based calculations of normal modes, described by Kaledin, is presented. It is emphasized that the same algorithm had been presented earlier in the name of 'mode-tracking method' which was extensively tested in all its facets to demonstrate its efficiency and range of applicability. The calculation of certain parts of the eigenvalue spectrum of a Hermitian operator through a block-Lanczos algorithm is also possible. It is found that no reference to the form of the converged eigenvectors is made in the mode-trackig protocol by Kaledin.
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页数:2
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