The SMO-CDCI method of linear molecules based on group symmetry orbital (SMO) and character determinants (CD)
- 化学化工－已发表论文 
The new finite groups called C* and D*, which correspond to C-infinity v and D-infinity h point groups, respectively, are introduced, The significant advantage of C-* and D-* is their simplicity, and completeness to classify molecular orbitals for all of linear molecules. Group symmetry orbitals (SMO) and character Slater,or determinants (CD) of linear molecules based upon C-* and D-* groups are definited and discussed, A preliminary singly and doubly excited character configuration (CD-CISD) program is developed, and the pilot calculations about the simple linear molecules are performed and compared with that by the program GAUSSIAN-94. The calculation results proved that the CD-CISD is a high effective calculation method for linear molecules.