- 作者: 張志強
- 作者服務機構: Department of Chemistry, National Cheng Kung University, Tainan, Taiwan 700
- 中文摘要: The difficulties of the SCF and MCSCF calculations on excited states have been reviewed. Three constraint variational methods are then developed which can perform the SCF and MCSCF calculations on excited states in the scheme of the generalized Brillouin theorem method. The proper constraints and the ways to incorporate the constraints into the variational calculations on excited states have been studied and the comparison with other approaches have been accessed.
- 英文摘要: --
- 中文關鍵字: --
- 英文關鍵字: --