Analytic variationally optimized internally orthogonalized modified Laguerre orbitals in accurate atomic configuration interaction calculation

作者：Xiong Z^*; Bacalis N

来源：Chinese Physics, 2006, 15(5): 992-997.

• atomic excited states
• analytic basis function
• configuration interaction
• variational computation

An analytic configuration interaction method based on variationally optimized internally orthogonahzed modified Laguerre orbitals is presented. We have developed the corresponding computer code. For application, we study the 1s2s S-1 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.

• 出版日期2006-5
• 单位东南大学