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Gaussian basis sets for first‐, third‐, and fourth‐row positive and negative ions
Author(s) -
Centoducatte R.,
Jorge F. E.,
de Castro E. V. R.
Publication year - 2001
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 - 10.1002/1097-461x(2001)82:3<126::aid-qua1023>3.0.co;2-t
Subject(s) - gaussian , ion , basis (linear algebra) , generator (circuit theory) , atomic physics , chemistry , ground state , state (computer science) , physics , computational chemistry , mathematics , quantum mechanics , algorithm , geometry , power (physics) , organic chemistry
An improved generator coordinate Hartree–Fock (HF) method is used to generate accurate triple‐optimized Gaussian basis sets for the cations from He + ( Z =2) through Ne + ( Z =10) and from K + ( Z =19) through Xe + ( Z =54), and for the anions from H − ( Z =1) through F − ( Z =9) and from K − ( Z =19) through I − ( Z =53). For all ions here studied, our ground‐state HF total energies are better than those calculated with the generator coordinate HF method, using optimized Gaussian basis sets of the same size. For all ions studied, the largest difference between our total energy values and the corresponding results obtained with a numerical HF method is equal to 3.434 mhartrees for Te + . © 2001 John Wiley & Sons, Inc. Int J Quant Chem 82: 126–130, 2001