Abstract
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.
Original language | English |
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Pages (from-to) | 135-140 |
Number of pages | 6 |
Journal | Theoretical Chemistry Accounts |
Volume | 99 |
Issue number | 2 |
DOIs | |
State | Published - Apr 1998 |
Externally published | Yes |
Keywords
- Density functional theory
- Two-configurational self-consistent field