A multireference configuration interaction method based on the separated electron pair wave functions

作者：Ma J^*; Li SH; Li W

来源：Journal of Computational Chemistry, 2006, 27(1): 39-47.

DOI：10.1002/jcc.20319

• multireference methods
• separated electron pair wave function
• configurational interaction method
• dissociation energy
• potential energy curve

A multireference configurational interaction method based on the separated electron pair (SEP) wave functions, SEP-CI approach, has been developed as an approximation to the traditional CASSCF method. It differs from the CASSCF method in that active orbitals are obtained from the SEP wave function without further optimization in the subsequent CI calculations, and the active space is automatically constructed according to the occupation coefficients of SEP natural orbitals. These features make the present SEP-CI method computationally much less demanding than the CASSCF method. The applicability of the SEP-CI method is illustrated with sample calculations on the insertion reaction of BeH2 and dissociation energies of LiH, BH, FH, H2O, and N-2.

• 出版日期2006-1-15
• 单位南京大学