Analytic variationally optimized internally orthogonalized modified Laguerre orbitals in accurate atomic configuration interaction calculation
Xiong Zhuang (熊庄)a, N C Bacalisb
a AMS Research Center, Southeast University, Nanjing 210096, China; b Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vasileos Constantinou 48, Athens, Greece 11635
Abstract An analytic configuration interaction method based on variationally optimized internally orthogonalized modified Laguerre orbitals is presented. We have developed the corresponding computer code. For application, we study the 1s2s $^{1}S$ isoelectronic sequence from helium to neon, and compare with other methods. By taking into account the Eckart upper-bound theorem, we obtained more accurate and more intuitively understandable results than Hartree--Fock and multi-configuration Hartree--Fock reported results.
Received: 17 October 2005
Revised: 31 December 2005
Accepted manuscript online:
PACS:
31.15.V-
(Electron correlation calculations for atoms, ions and molecules)
Fund: Project supported by the National
Natural Science Foundation of China (Grant No 10347126).
Cite this article:
Xiong Zhuang (熊庄), N C Bacalis Analytic variationally optimized internally orthogonalized modified Laguerre orbitals in accurate atomic configuration interaction calculation 2006 Chinese Physics 15 992
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