Complex and unrestricted Hartree-Fock wavefunctions

by Ostlund, Neil S.

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