Fractional occupation numbers and density functional energy gradients within the linear combination of Gaussian-type orbitals approach

被引：63

作者：

Warren, RW

Dunlap, BI

机构：

[1] Theoretical Chemistry Section, Code 6179, Naval Research Laboratory, Washington

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 262卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(96)01107-4

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：

Gradients of the total energy with respect to nuclear displacements using fractionally occupied orbitals within a linear combination of Gaussian-type orbitals density-functional theoretical approach are discussed. Expressions for the gradient in the fractional occupation number solution as well as for Fermi and Gaussian broadening are presented and related to preciously described methods.

引用

页码：384 / 392

页数：9

共 35 条

[1] IMPLEMENTATION OF ANALYTIC DERIVATIVE METHODS IN QUANTUM-CHEMISTRY [J].

AMOS, RD ;

RICE, JE .

COMPUTER PHYSICS REPORTS, 1989, 10 (04) :147-187

[2] DENSITY FUNCTIONAL GAUSSIAN-TYPE-ORBITAL APPROACH TO MOLECULAR GEOMETRIES, VIBRATIONS, AND REACTION ENERGIES [J].

ANDZELM, J ;

WIMMER, E .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (02) :1280-1303

[3]

ANDZELM J, 1987, J CHEM PHYS, V87, P562

[4]

[Anonymous], 1994, A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory

[5]

AVARILL EW, 1985, PHYS REV B, V32, P2141

[6] METAL-METAL BONDING IN CR-CR AND MO-MO DIMERS - ANOTHER SUCCESS OF LOCAL SPIN-DENSITY THEORY [J].

DELLEY, B ;

FREEMAN, AJ ;

ELLIS, DE .

PHYSICAL REVIEW LETTERS, 1983, 50 (07) :488-491

[7]

Dunlap B. I., 1987, Adv. Chem. Phys, V69, P287, DOI [10.1002/9780470142943.ch5, DOI 10.1002/9780470142943.CH5]

[8]

Dunlap B. I., 1990, ADV QUANTUM CHEM, V21, P317, DOI [10.1016/S0065-3276(08)60603-6, DOI 10.1016/S0065-3276(08)60603-6]

[9] BASIS SET EFFECTS ON SPECTROSCOPIC CONSTANTS FOR C-2 AND SI-2 AND THE SYMMETRY DILEMMA IN THE X-ALPHA MODEL [J].

DUNLAP, BI ;

MEI, WN .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (08) :4997-5003

[10] EXPLICIT TREATMENT OF CORRELATION WITHIN DENSITY-FUNCTIONAL THEORIES THAT USE THE KINETIC-ENERGY OPERATOR [J].

DUNLAP, BI .

PHYSICAL REVIEW A, 1984, 29 (05) :2902-2905

← 1 2 3 4 →