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Orbital optimization techniques: Comparative study in a semiempirical framework

✍ Scribed by S. S. Z. Adnan; S. Bhattacharya; D. Mukherjee

Book ID
104579358
Publisher
John Wiley and Sons
Year
1978
Tongue
English
Weight
454 KB
Volume
14
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

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.

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