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Orbital optimization techniques: Comparative study in a semiempirical framework
Author(s) -
Adnan S. S. Z.,
Bhattacharya S.,
Mukherjee D.
Publication year - 1978
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560140307
Subject(s) - excited state , ground state , computational chemistry , molecular orbital , physics , atomic physics , chemistry , quantum mechanics , molecule
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.