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Uniform quality gaussian basis sets for organo‐silicon compounds
Author(s) -
Mezey P. G.,
Yates K.,
Theodorakopoulos G.,
Csizmadia I. G.
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.560120203
Subject(s) - basis set , gaussian , basis (linear algebra) , chemistry , silicon , computational chemistry , ab initio , molecule , atom (system on chip) , conjugate , set (abstract data type) , exponent , conjugate gradient method , quality (philosophy) , energy minimization , molecular physics , mathematics , physics , density functional theory , quantum mechanics , mathematical analysis , geometry , algorithm , organic chemistry , computer science , philosophy , programming language , embedded system , linguistics
By applying the powerful direct optimization technique of conjugate gradients as adapted for the optimization of an open shell energy functional, a uniformly balanced (15 s 10 p ) Gaussian basis set was obtained for the silicon atom. The quality of this basis set, as defined in terms of “exponent forces” or energy gradient |g|, is compatible with the quality of suitably chosen (10 s 5 p ) carbon and (5 s ) hydrogen basis sets. Contractions better than double zeta were determined for all three bases of Si, C, and H. Using the primitive and contracted bases, ab initio SCF MO calculations were carried out on molecules of SiH 4 , CH 4 , and H 2 . Some of the computed results obtained for H 2 C = SiH 2 are also included as an illustration for organo‐silicon compounds.