In this work a family of hybrid TCSCF-DFT procedures for treating inherently two-configurational species is introduced and applied to the low-lying singlet and triplet states of B2 and C2H4. The hybrid procedures permit self-consistent determination of the orbitals in both the TCSCF and Kohn-Sham subspaces.
Revised: November 1, 2019 |
Published: April 1, 1998
Citation
Borowski P., K.D. Jordan, J.A. Nichols, and P. Nachtigall. 1998.Investigation of a Hybrid TCSCF-DFT Procedure.Theoretical Chemistry Accounts 99, no. 2:135-140.PNNL-SA-29673.doi:10.1007/s002140050315