Reproducing Gaussian-3 Total Energy Using Fitted Atomic Correlation Parameters for the Rapid Estimation of Correlation Energy from Partial Charges Method and Hartree−Fock Results-Reference-Cited by-同舟云学术

Reproducing Gaussian-3 Total Energy Using Fitted Atomic Correlation Parameters for the Rapid Estimation of Correlation Energy from Partial Charges Method and Hartree−Fock Results

Published:2001-02-15 Issue:10 Volume:105 Page:1926-1933
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Kristyán Sándor¹,Ruzsinszky Adrienn²,Csonka Gábor I.²

Affiliation:

1. Department of Chemistry, George Washington University, 725 21st Street, NW, Washington, D.C. 20052

2. Department of Inorganic Chemistry, Budapest University of Technology, H-1521 Budapest, Hungary

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp0018192

Reference27 articles.

1. Note on the choice of basis set in density functional theory calculations for electronic structures of molecules (test on the atoms from the first three rows of the periodic table (2 ⩽ N ⩽ Z ⩽ 18), water, ammonia and pyrrole)

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

3. Electron Correlation Effects in Molecules

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