Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions

被引：101

作者：

Doll, K

Dovesi, R

Orlando, R

机构：

[1] Tech Univ Braunschweig, Inst Math Phys, D-38106 Braunschweig, Germany

[2] Univ Turin, Dipartimento Chim IFM, I-10125 Turin, Italy

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2004年 / 112卷 / 5-6期

关键词：

Hartree-Fock; gradient; cell parameter; CRYSTAL;

D O I：

10.1007/s00214-004-0595-y

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：

Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of three-dimensional periodicity. The code is based on Gaussian-type orbitals, and the summation of the Coulomb energy is performed with the Ewald method. It is shown that a high accuracy of the cell gradient can be achieved.

引用

页码：394 / 402

页数：9

共 26 条

[1]

[Anonymous], MODERN ELECT STRUCTU

[2]

APRA E, 1996, LECT NOTES CHEM, V67

[3]

Bratoz S., 1958, COLLOQ INT CENTRE NA, V82, P287

[4] Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code [J].

Civalleri, B ;

D'Arco, P ;

Orlando, R ;

Saunders, VR ;

Dovesi, R .

CHEMICAL PHYSICS LETTERS, 2001, 348 (1-2) :131-138

[5] Implementation of analytical Hartree-Fock gradients for periodic systems [J].

Doll, K .

COMPUTER PHYSICS COMMUNICATIONS, 2001, 137 (01) :74-88

[6]

Doll K, 2001, INT J QUANTUM CHEM, V82, P1, DOI 10.1002/1097-461X(2001)82:1<1::AID-QUA1017>3.0.CO

[7]

2-W

[8]

Ewald PP, 1921, ANN PHYS-BERLIN, V64, P253

[9]

HELGAKER T, 1992, NATO ADV SCI I B-PHY, V293, P353

[10]

Helgaker T., 1988, Advances in Quantum Chemistry, P183, DOI [10.1016/s0065-3276(08)60616-4, DOI 10.1016/S0065-3276(08)60616-4]

← 1 2 3 →