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.
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页码：469 / 478
页数：10
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