Handling of intrinsic divergence in the orthogonal gradient method of orbital optimization in an MC-SCF framework and geometry optimization in pathological cases: I (propynal in excited states)-Reference-Cited by-同舟云学术

Handling of intrinsic divergence in the orthogonal gradient method of orbital optimization in an MC-SCF framework and geometry optimization in pathological cases: I (propynal in excited states)

Published:1993-01 Issue:1 Volume:40 Page:65-74
ISSN:0304-4289
Container-title:Pramana
language:en
Short-container-title:Pramana - J Phys

Author:

Medhi C,Bhattacharyya S P,Das K K

Publisher

Springer Science and Business Media LLC

Subject

General Physics and Astronomy

Link

http://link.springer.com/content/pdf/10.1007/BF02898043.pdf

Reference30 articles.

1. D H Sleeman,Theor. Chim. Acta 11, 135 (1968)

2. D R Hartree,Proc. R. Soc. (London) A141, 282 (1933)

3. J Cioslowski J,J. Chem. Phys.89, 2120 (1988)

4. D R Hartree,The calculation of atomic structure (Wiley, New York, 1957)

5. V R Saunders and I H Hiller,Int. J. Quant. Chem.7, 699 (1973)

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3. Basicity of some proto-typical carbonyls in the ground and some low lying excited states: Application of the orthogonal gradient method of orbital optimization in an INDO-MC-SCF framework-I;Proceedings / Indian Academy of Sciences;1993-06