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

• 来源期刊: 中国物理（英文版）
• 关键词: atomic excited states analytic basis function configuration interaction variational computation
• 年，卷（期）: 2006,（5）
• 页码范围: 992-997
• 页数: 6页
• 语种: 英文

摘要

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 ls2s 1S 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.