KCS Publications

HOME > Search > Browsing(BKCS) > Archives

Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 7, Number 6
BKCSDE 7(6)
June 20, 1986

Title	Basis Set Requirement for Small Components Besides Kinetic Balance in Relativistic Self-Consistent-Field Calculations of Many Electron Systems
Author	Yoon Sup Lee*, Kyoung Koo Baeck
Keywords
Abstract	It is demonstrated by using a highly positive uranium ion as a test case that the exact relation between the small and the large components of a Dirac spinor in relativistic self-consistent-field (RSCF) calculations is not fully satisfied by the kinetic balance condition only even for two electron systems. For a fixed number of large component basis functions, total energies are sensitive to the change of the size of the small component basis sets even after the kinetic balance condition is fully satisfied. However, the kinetic balance condition appears to be a reasonable guideline in generating reliable and practical basis sets for most applications of RSCF calculations. With a complete small component basis set, energies from RSCF calculations exhibit a variational behavior, implying the stability of the present RSCF procedure.
Page	428 - 433
Full Text	PDF

How to access to the WOL for The Bulletin of the Korean Chemical Society ?

The Bulletin of the Korean Chemical Society will be co-published with Wiley-VCH from 2015 towards. The online version of the Journal will thus be available on Wiley Online Library, Wiley(-VCH)'s global online platform.

KCS members can get a free online access to the Bulletin of the Korean Chemical Society in WOL.

Free Access to WOL