Valence bond configuration interaction: A practical ab initio valence bond method that incorporates dynamic correlation

@inproceedings{Wu2002ValenceBC,
  title={Valence bond configuration interaction: A practical ab initio valence bond method that incorporates dynamic correlation},
  author={Wei Wu and Lingchun Song and Zexing Cao and Qianer Zhang and Sason Shaik},
  year={2002}
}
A post-VBSCF method, called valence bond configuration interaction (VBCI), is developed here. The method incorporates dynamic correlation, by use of configuration interaction (CI) to improve the energetics after a VBSCF calculation. The levels of CI are fashioned as in the corresponding molecular orbital approach. Thus, VBCIS involves only single excitations, while VBCISD involves also doubles, and so on. The VBCI method retains the simplicity of a VB presentation by expressing the wave… CONTINUE READING