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Compact contracted gaussian‐type basis sets from Na to Ar: Application to molecular calculations
Author(s) -
Sakai Yoshiko,
Tatewaki Hiroshi,
Huzinaga Sigeru
Publication year - 2009
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.560180813
Subject(s) - gaussian , basis set , sto ng basis sets , basis (linear algebra) , valence (chemistry) , basis function , molecular orbital , atomic orbital , molecular physics , molecule , polarization (electrochemistry) , atomic physics , computational chemistry , chemistry , physics , statistical physics , linear combination of atomic orbitals , quantum mechanics , mathematics , geometry , electron
Newly developed compact contracted Gaussian basis sets are tested for the calculation of geometries of molecules containing third‐row atoms (Na through CI). It is found that the effect of splitting valence orbitals is essential for describing the molecular environments and addition of polarization function to the split basis set yields computed geometries in close agreement with experiment.