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Scaled one‐electron hamiltonian model for open‐shell LCAO – MO – SCF calculations: Comparison with the restricted open‐shell method of roothaan
Author(s) -
Banerjee Manas,
Bhattacharyya Sankar Prasad
Publication year - 1982
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.560210516
Subject(s) - hamiltonian (control theory) , open shell , shell model , convergence (economics) , electron , ion , physics , chemistry , quantum mechanics , mathematics , atomic physics , mathematical optimization , economics , economic growth
The performance of a recently proposed scaled one‐electron Hamiltonian ( SOEH ) model is tested against parallel sets of restricted open‐shell calculations by the method of Roothaan. It is found that the energy calculated by SOEH model, in general, lies slightly higher than the energy computed by the restricted open‐shell method of Roothaan lending credibility to the application of variational argument to the scaled pseudoenergy functional ( E av ) for deriving the SOEH model. The numerical stability of the converged SOEH energy with respect to changes in trial vectors indicates the reliability of the method. The SOEH model is shown to perform well in the calculation of geometries of radicals and ions. The convergence behavior of the SOEH model is compared with that of the restricted open‐shell method of Roothaan.