Comment on "curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions:: Convergence toward Born-Oppenheimer trajectories" [J. Chem. Phys. 121, 11542 (2004)] -: art. no. 027101

被引：9

作者：

Iyengar, SS ^{[1
]}

Schlegel, HB

Scuseria, GE

Millam, JM

Frisch, MJ

机构：

[1] Indiana Univ, Dept Chem, Bloomington, IN 47405 USA

[2] Indiana Univ, Dept Phys, Bloomington, IN 47405 USA

[3] Wayne State Univ, Dept Chem, Detroit, MI 48202 USA

[4] Rice Univ, Dept Chem, Houston, TX 77005 USA

[5] Semichem Inc, Mission, KS 66222 USA

[6] Gaussian Inc, Wallingford, CT 06492 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 123卷 / 02期

关键词：

D O I：

10.1063/1.1944720

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：

引用

页码：1 / 2

页数：2

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[4] Response to "comment on 'curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions:: Convergence toward Born-Oppenheimer trajectories' " [J. Chem. Phys. 123, 027101 (2005)] -: art. no. 027102 [J].

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[10] Ab initio molecular dynamics:: Propagating the density matrix with Gaussian orbitals.: III.: Comparison with Born-Oppenheimer dynamics [J].

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