Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 27, Issue 1, Pages 61-71Publisher
WILEY
DOI: 10.1002/jcc.20321
Keywords
generator coordinate; polynomial expansion; Gaussian-type orbitals; relativistic; adapted basis sets
Categories
Ask authors/readers for more resources
Accurate relativistic adapted Gaussian basis sets (RAGBSs) from H (Z = 1) through Xe (Z = 54) without variational prolapse have been developed by employing a polynomial version of the Generator Coordinate Dirac-Fock (p-GCDF) method. Two nuclear models have been used in this work: (1) the finite nucleus of uniform proton-charge distribution, and (2) the finite nucleus with a Gaussian proton-charge distribution. The largest errors observed are only 1.5 mHartree (silver and cadmium) and the RAGBS sizes are much smaller than previous accurate relativistic Gaussian basis sets that were shown to be free of variational prolapse.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available