Please use this identifier to cite or link to this item:
|Title:||Highly accurate Gaussian basis sets for low-lying excited states of some positive and negative ions|
|Authors:||Oliveira, P J P de|
Jorge, F E
|Abstract:||The improved generator coordinate Hartree-Fock (HF) method has been used to generate highly accurate Gaussian basis sets for low-lying excited states of some mono-positive and -negative ions. From these basis sets, total HF energies have been calculated and compared with results reported in the literature. The accuracy of HF energy achieved herein is the best so far obtained with finite basis set expansion of Gaussian-type functions (GTFs). Using GTFs, difference between corresponding energies calculated with our sets and those reported in the literature is achieved up to 13.8 mhartree.|
|Appears in Collections:||IJC-A Vol.46A(09) [September 2007]|
Items in NOPR are protected by copyright, with all rights reserved, unless otherwise indicated.