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Direct minimization of the energy by simultaneous variation of parameters in nonorthogonal basis functions. II. Real STOS for first row atoms
Author(s) -
Weltin E. E
Publication year - 1977
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.560110407
Subject(s) - maxima and minima , basis (linear algebra) , ground state , basis function , minification , function (biology) , excited state , energy (signal processing) , state (computer science) , energy minimization , physics , chemistry , mathematics , atomic physics , mathematical analysis , algorithm , quantum mechanics , geometry , mathematical optimization , evolutionary biology , biology
The parameter optimization method of Part I is applied to the exponents of real STOS of first row atoms. In addition to minimum basis ground states, some independently optimized excited states are discussed in the case of Be. Local minima on the energy versus parameter surface are found in 4‐configuration functions for the ground state of N. They are not present in either the simpler minimum basis function or in a more complete 8‐configuration function.