A stepwise atomic, valence-molecular, and full-molecular optimisation of the Hartree-Fock/Kohn-Sham energy

被引：16

作者：

Jansik, Branislav ^{[1
]}

Host, Stinne ^{[1
]}

Johansson, Mikael P. ^{[1
]}

Olsen, Jeppe ^{[1
]}

Jorgensen, Poul ^{[1
]}

Helgaker, Trygve ^{[2
]}

机构：

[1] Aarhus Univ, Dept Chem, Lundbeck Fdn Ctr Theoret Chem, DK-8000 Aarhus C, Denmark

[2] Univ Oslo, Dept Chem, Ctr Theoret & Computat Chem, N-0315 Oslo, Norway

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 27期

关键词：

INHOMOGENEOUS ELECTRON-GAS; COUPLED-CLUSTER THEORY; ORBITAL WAVE-FUNCTIONS; GAUSSIAN-BASIS SETS; LOCAL TREATMENT; DENSITY; FOCK; IMPLEMENTATION; MATRIX; APPROXIMATIONS;

D O I：

10.1039/b901987a

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 hierarchical optimisation strategy has been introduced for minimising the Hartree-Fock/Kohn-Sham energy, consisting of three levels (3L): an atom-in-a-molecule optimisation, a valence-basis molecular optimisation, and a full-basis molecular optimisation. The density matrix formed at one level is used as a starting density matrix at the next level with no loss of information. To ensure a fast and reliable convergence to a minimum, the augmented Roothaan-Hall (ARH) algorithm is used in both the valence-basis and full-basis molecular optimisations. The performance of the ARH-3L method is compared with standard optimisation algorithms. Both for efficiency and reliability, we recommend to use the ARH-3L algorithm.

引用

页码：5805 / 5813

页数：9

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