Spin-component scaling methods for weak and stacking interactions

被引：132

作者：

Hill, J. Grant ^{[1
]}

Platts, James A. ^{[1
]}

机构：

[1] Cardiff Univ, Sch Chem, Cardiff CF10 3AT, Wales

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2007年 / 3卷 / 01期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1021/ct6002737

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：

New scaling parameters are presented for use in the spin-component scaled (SCS) variant of density fitted local second-order Moller-Plesset perturbation theory (DF-LMP2) that have been optimized for use in evaluating the interaction energy between nucleic acid base pairs. The optimal set of parameters completely neglects the contribution from antiparallel-spin electron pairs to the MP2 energy while scaling the parallel contribution by 1.76. These spin-component scaled for nucleobases (SCSN) parameters are obtained by minimizing, with respect to SCS parameters, the rms interaction energy error relative to the best available literature values, over a set of ten stacked nucleic acid base pairs. The applicability of this scaling to a wide variety of noncovalent interactions is verified through evaluation of a larger set of model complexes, including those dominated by dispersion and electrostatics.

引用

收藏

页码：80 / 85

页数：6

相关论文

共 53 条

[11] Consistent theoretical description of 1,3-dipolar cycloaddition reactions [J].

Grimme, S ;

Mück-Lichtenfeld, C ;

Würthwein, EU ;

Ehlers, AW ;

Goumans, TPM ;

Lammertsma, K .

JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (08) :2583-2586

[12] On the importance of electron correlation effects for the π-π interactions in cyclophanes [J].

Grimme, S .

CHEMISTRY-A EUROPEAN JOURNAL, 2004, 10 (14) :3423-3429

[13] Improved second-order Moller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies [J].

Grimme, S .

JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (20) :9095-9102

[14] Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods [J].

Grimme, S .

JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (13) :3067-3077

[15] Ab initio calculations of dispersion coefficients for nucleic acid base pairs [J].

Haley, Terence P. ;

Graybill, Eric R. ;

Cybulski, Slawomir M. .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (20)

[16] Basis-set convergence of the energy in molecular Hartree-Fock calculations [J].

Halkier, A ;

Helgaker, T ;

Jorgensen, P ;

Klopper, W ;

Olsen, J .

CHEMICAL PHYSICS LETTERS, 1999, 302 (5-6) :437-446

[17] Basis-set convergence in correlated calculations on Ne, N2, and H2O [J].

Halkier, A ;

Helgaker, T ;

Jorgensen, P ;

Klopper, W ;

Koch, H ;

Olsen, J ;

Wilson, AK .

CHEMICAL PHYSICS LETTERS, 1998, 286 (3-4) :243-252

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

Hampel, C ;

Werner, HJ .

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

[19] Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting:: A new efficient method to study intermolecular interaction energies -: art. no. 014103 [J].

Hesselmann, A ;

Jansen, G ;

Schütz, M .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (01)

[20] Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods [J].

Hill, J. Grant ;

Platts, James A. ;

Werner, Hans-Joachim .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2006, 8 (35) :4072-4078

← 1 2 3 4 5 6 →