Dispersion-corrected Moller-Plesset second-order perturbation theory

被引：218

作者：

Tkatchenko, Alexandre ^{[1
]}

DiStasio, Robert A., Jr. ^{[2
]}

Head-Gordon, Martin ^{[2
]}

Scheffler, Matthias ^{[1
]}

机构：

[1] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

[2] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 131卷 / 09期

关键词：

electrostatics; hydrogen bonds; intermolecular forces; perturbation theory; potential energy functions; OSCILLATOR-STRENGTH DISTRIBUTIONS; DENSITY-FUNCTIONAL THEORY; ISOTROPIC DIPOLE PROPERTIES; POTENTIAL-ENERGY CURVES; BENZENE DIMER; COUPLED-CLUSTER; COEFFICIENTS; COMPLEXES; SUMS; SPIN;

D O I：

10.1063/1.3213194

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 show that the often unsatisfactory performance of Moller-Plesset second-order perturbation theory (MP2) for the dispersion interaction between closed-shell molecules can be rectified by adding a correction Delta C-n/R-n, to its long-range behavior. The dispersion-corrected MP2 (MP2+Delta vdW) results are in excellent agreement with the quantum chemistry "gold standard" [coupled cluster theory with single, double and perturbative triple excitations, CCSD(T)] for a range of systems bounded by hydrogen bonding, electrostatics and dispersion forces. The MP2+Delta vdW method is only mildly dependent on the short-range damping function and consistently outperforms state-of-the-art dispersion-corrected density-functional theory.

引用

页数：7

共 63 条

[1] THE NE-NE INTERATOMIC POTENTIAL REVISITED [J].

AZIZ, RA ;

SLAMAN, MJ .

CHEMICAL PHYSICS, 1989, 130 (1-3) :187-194

[2] Scope and limitations of the SCS-MP2 method for stacking and hydrogen bonding interactions [J].

Bachorz, Rafa A. ;

Bischoff, Florian A. ;

Hoefener, Sebastian ;

Klopper, Wim ;

Ottiger, Philipp ;

Leist, Roman ;

Frey, Jann A. ;

Leutwyler, Samuel .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (19) :2758-2766

[3]

BLUM V, COMPUT PHYS IN PRESS

[4]

Bylaska E.J., 2007, NWChem, A Computational Chemistry Package for Parallel Computers

[5] Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections [J].

Chai, Jeng-Da ;

Head-Gordon, Martin .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (44) :6615-6620

[6] The origin of deficiency of the supermolecule second-order Moller-Plesset approach for evaluating interaction energies [J].

Cybulski, Slawomir M. ;

Lytle, Marion L. .

JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (14)

[7] REPRESENTATIONS OF DISPERSION ENERGY DAMPING FUNCTIONS FOR INTERACTIONS OF CLOSED-SHELL ATOMS AND MOLECULES [J].

DHAM, AK ;

ALLNATT, AR ;

KOIDE, A ;

MEATH, WJ .

CHEMICAL PHYSICS, 1995, 196 (1-2) :81-99

[8] THE KR-KR POTENTIAL-ENERGY CURVE AND RELATED PHYSICAL-PROPERTIES - THE XC AND HFD-B POTENTIAL MODELS [J].

DHAM, AK ;

ALLNATT, AR ;

MEATH, WJ ;

AZIZ, RA .

MOLECULAR PHYSICS, 1989, 67 (06) :1291-1307

[9] A resolution-of-the-identity implementation of the local triatomics-in-molecules model for second-order Moller-Plesset perturbation theory with application to alanine tetrapeptide conformational energies [J].

DiStasio, RA ;

Jung, YS ;

Head-Gordon, M .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2005, 1 (05) :862-876

[10] Optimized spin-component scaled second-order Moller-Plesset perturbation theory for intermolecular interaction energies [J].

Distasio, Robert A., Jr. ;

Head-Gordon, Martin .

MOLECULAR PHYSICS, 2007, 105 (08) :1073-1083

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