Complex and unrestricted Hartree-Fock wavefunctions
The general conditions under which real, restricted Hartree-Fock wavefunctions become unstable with respect to variation of the orbitals are derived. It is shown that complex solutions to the Hartree-Fock equations are associated with a singlet instability in the usual real, restricted solution. A comment is made concerning the complex wavefunctions found by Harris and Pohl for hydrogen halides at short internuclear distances.
- Journal
- Journal of Chemical Physics
- Volume
- 57
- Issue
- 7
- Year
- 1972
- Start Page
- 2994
- ISBN/ISSN
- 1089-7690; 0021-9606
- DOI
- 10.1063/1.1678695