Use of promolecular ASA density functions as a general algorithm to obtain starting MO in SCF calculations-Reference-Cited by-同舟云学术

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Use of promolecular ASA density functions as a general algorithm to obtain starting MO in SCF calculations

Published:2001-11-27 Issue:2 Volume:87 Page:59-67
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int. J. Quantum Chem.

Author:

Amat Lluís,Carbó-Dorca Ramon

Funder

CICYT project

Fundacio Maria Francisca de Roviralta

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Reference36 articles.

1. Atomic Shell Approximation: Electron Density Fitting Algorithm Restricting Coefficients to Positive Values

2. Quantum molecular similarity measures (QMSM) and the atomic shell approximation (ASA)

3. A comparative study of isodensity surfaces using ab initio and ASA density functions

4. Quantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotations

5. Fitted electronic density functions from H to Rn for use in quantum similarity measures: cis-diamminedichloroplatinum(II) complex as an application example

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