Low-lying states of Tl-2 calculated by the configuration interaction methods based upon relativistic effective core potentials and two-component spinors

We have modified a Dirac-Fock program package, MOLFDIR [L. Visscher et nl., Comput. Phys. Commun. 81, 120 (1994)], to perform two-component molecular spinor calculations based upon the relativistic effective core potentials (REPs) incorporating effective spin-orbit operators. The modified MOLFDIR can be used to perform two-component REP calculations instead of four-component all-electron calculations at various levels of theory including the configuration interaction (CI) level. As a test case for the multireference CI methods, the low-lying states of Tl-2 are calculated with the two-component CI method and the more conventional spin-orbit CI method. Results indicate that the two-component method has some advantages in describing the ground state of Tit while excited states are similarly described by both methods. (C) 1998 American Institute of Physics. [S0021-9606(98)30245-7].
Publisher
AMER INST PHYSICS
Issue Date
1998-12
Language
ENG
Keywords

ORBIT OPERATORS; TRANSITION-PROBABILITIES; ELECTRONIC-STRUCTURE; DISSOCIATION CURVES; AB-INITIO; MOLECULES; SPECTRUM; RN; XE

Citation

JOURNAL OF CHEMICAL PHYSICS, v.109, no.21, pp.9384 - 9390

ISSN
0021-9606
URI
http://hdl.handle.net/10203/75222
Appears in Collection
NE-Journal Papers(저널논문)
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