New development in RECEP (rapid estimation of correlation energy from partial charges) method

被引：22

作者：

Kristyán, S

Csonka, GI

机构：

[1] Emory Univ, Dept Radiat Oncol, Atlanta, GA 30335 USA

[2] Tech Univ Budapest, Dept Inorgan Chem, H-1521 Budapest, Hungary

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 307卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(99)00544-8

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 analyze the feasibility of extremely rapid estimation of correlation energy from the HF-SCF charge distribution in closed-shell molecules. In Kristyan's previous work [Chem. Phys. 224 (1997) 33-51] a simple linear relationship using atomic correlations was developed in order to calculate correlation energy of molecules. This method has been further refined in this Letter. The proposed method is analyzed for 18 molecules and ions and the new results are compared to the B3LYP, CCSD and G2 results. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：469 / 478

页数：10

共 31 条

[1]

ATKINS PW, 1983, MOL QUANT MECH

[2] QUANTUM-THEORY OF ATOMS IN MOLECULES - DALTON REVISITED [J].

BADER, RFW ;

NGUYENDANG, TT .

ADVANCES IN QUANTUM CHEMISTRY, 1981, 14 :63-124

[3] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[4] DENSITY-FUNCTIONAL THERMOCHEMISTRY .1. THE EFFECT OF THE EXCHANGE-ONLY GRADIENT CORRECTION [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (03) :2155-2160

[5] CORRELATION-ENERGY OF AN INHOMOGENEOUS ELECTRON-GAS - A COORDINATE-SPACE MODEL [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (02) :1053-1062

[6] A MULTICENTER NUMERICAL-INTEGRATION SCHEME FOR POLYATOMIC-MOLECULES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (04) :2547-2553

[7] DENSITY-FUNCTIONAL THERMOCHEMISTRY .2. THE EFFECT OF THE PERDEW-WANG GENERALIZED-GRADIENT CORRELATION CORRECTION [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (12) :9173-9177

[8] GROUND-STATE CORRELATION ENERGIES FOR ATOMIC IONS WITH 3 TO 18 ELECTRONS [J].

CHAKRAVORTY, SJ ;

GWALTNEY, SR ;

DAVIDSON, ER ;

PARPIA, FA ;

FISCHER, CF .

PHYSICAL REVIEW A, 1993, 47 (05) :3649-3670

[9] ATOMIC CHARGES DERIVED FROM ELECTROSTATIC POTENTIALS - A DETAILED STUDY [J].

CHIRLIAN, LE ;

FRANCL, MM .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1987, 8 (06) :894-905

[10]

Cizek J., 1969, ADV CHEM PHYS, V14, P35, DOI [10.1002/9780470143599.ch2, DOI 10.1002/9780470143599.CH2]

← 1 2 3 4 →