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Orbital optimization techniques: Comparative study in a semiempirical framework (1978)

Adnan, S. S. Z. ; Bhattacharya, S. ; Mukherjee, D.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 14 (1978), S. 289-297

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: In this paper, MC-SCF and CI methods have been explored for the calculation of ground- and excited-state energies of some aromatic heterocycles in the PPP framework. A new algorithm for solving the orbital equations in MC-SCF theory has been suggested and its performance has been compared with the conventional gradient optimization technique. Energies of first few transitions have been calculated and compared with rather extensive CI results.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560140307

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