Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes

被引：43

作者：

Goll, Erich ^{[1
]}

Leininger, Thierry ^{[2
]}

Manby, Frederick R. ^{[3
]}

Mitrushchenkov, Alexander ^{[4
]}

Werner, Hans-Joachim ^{[1
]}

Stoll, Hermann ^{[1
]}

机构：

[1] Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany

[2] Univ Toulouse 3, CNRS, UMR 5626, Lab Chim & Phys Quant, F-31062 Toulouse 04, France

[3] Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England

[4] Univ Paris Est, Lab Modelisat & Simulat Multiechelle, MSME FRE 3160, CNRS, F-77454 Marne La Vallee, France

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2008年 / 10卷 / 23期

关键词：

D O I：

10.1039/b804672g

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 introduce local and density fitting approximations into a hybrid approach which couples short-range density functionals with long-range wave-functions. The use of density fitting methods within the local-correlation approximation makes it possible to tackle bigger systems than without these methods, so that we are now able to treat systems of biological interest within the DFT/ab initio scheme. In first benchmark calculations, we apply it to the S22 database of Hobza and co-workers for binding energies of weakly bound molecular clusters.

引用

页码：3353 / 3357

页数：5

共 35 条

[1] COMPARISON OF THE BOYS AND PIPEK-MEZEY LOCALIZATIONS IN THE LOCAL CORRELATION APPROACH AND AUTOMATIC VIRTUAL BASIS SELECTION [J].

BOUGHTON, JW ;

PULAY, P .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1993, 14 (06) :736-740

[2] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[3] On the universality of the long-/short-range separation in multiconfigurational density-functional theory [J].

Fromager, Emmanuel ;

Toulouse, Julien ;

Jensen, Hans Jorgen Aa. .

JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (07)

[4] London dispersion forces by range-separated hybrid density functional with second order perturbational corrections:: The case of rare gas complexes [J].

Gerber, I. C. ;

Angyan, J. G. .

JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (04)

[5] Hybrid functional with separated range [J].

Gerber, IC ;

Angyán, JG .

CHEMICAL PHYSICS LETTERS, 2005, 415 (1-3) :100-105

[6] A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers [J].

Goll, E ;

Werner, HJ ;

Stoll, H .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2005, 7 (23) :3917-3923

[7] Improved dipole moments by combining short-range gradient-corrected density-functional theory with long-range wave-function methods [J].

Goll, Erich ;

Stoll, Hermann ;

Thierfelder, Christian ;

Schwerdtfeger, Peter .

PHYSICAL REVIEW A, 2007, 76 (03)

[8] Short-range density functionals in combination with local long-range ab initio methods: Application to non-bonded complexes [J].

Goll, Erich ;

Werner, Hans-Joachim ;

Stoll, Hermann .

CHEMICAL PHYSICS, 2008, 346 (1-3) :257-265

[9] A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers [J].

Goll, Erich ;

Werner, Hans-Joachim ;

Stoll, Hermann ;

Leininger, Thierry ;

Gori-Giorgi, Paola ;

Savin, Andreas .

CHEMICAL PHYSICS, 2006, 329 (1-3) :276-282

[10] Local treatment of electron correlation in coupled cluster theory [J].

Hampel, C ;

Werner, HJ .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (16) :6286-6297

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