Detailed numerical studies of the three related methods—restricted Hartree‐Fock (RHF), alternant molecular orbital (AMO) with one and several coupling parameters, and unrestricted Hartree‐Fock (UHF)—have been made for a linear chain of hydrogen atoms with uniform distances. The long‐range electrostatic interactions have been properly included.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry