Title of article
New development in RECEP (rapid estimation of correlation energy from partial charges) method
Author/Authors
Kristyلn، نويسنده , , Sلndor and Csonka، نويسنده , , Gلbor I.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1999
Pages
10
From page
469
To page
478
Abstract
We analyze the feasibility of extremely rapid estimation of correlation energy from the HF-SCF charge distribution in closed-shell molecules. In Kristyanʹs 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.
Journal title
Chemical Physics Letters
Serial Year
1999
Journal title
Chemical Physics Letters
Record number
1778562
Link To Document