Adapted Gaussian basis sets for ions with N <= 54

Citation
R. Centoducatte et al., Adapted Gaussian basis sets for ions with N <= 54, J MOL ST-TH, 539, 2001, pp. 35-43
Citations number
22
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
539
Year of publication
2001
Pages
35 - 43
Database
ISI
SICI code
0166-1280(20010420)539:<35:AGBSFI>2.0.ZU;2-8
Abstract
Adapted Gaussian basis sets are reported for the cations He+-Xe+ and anions H--I- using the generator coordinate Hartree-Fock method of selecting orbi tal exponents. For all ions studied, our wavefunctions are an improvement o ver those of da Silva and Trsic using a universal Gaussian basis set. Besid e this, our ground state total energy values do not differ from the corresp onding numerical Hartree-Fock values by more than 4.562 mhartree for the ca tions and anions. (C) 2001 Elsevier Science B.V. All rights reserved.