Premium
Restricted hartree–fock method instability
Author(s) -
Mestechkin M. M.
Publication year - 1978
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560130403
Subject(s) - instability , hartree–fock method , open shell , wave function , space (punctuation) , physics , matrix (chemical analysis) , spin (aerodynamics) , quantum mechanics , quantum electrodynamics , chemistry , thermodynamics , computer science , chromatography , operating system
Abstract The explicit forms of the spin density matrix variations which are responsible for the external instability in the restricted Hartree–Fock ( RHF ) method are found. The RHF open shell instability matrix which guarantees the distorted wave function to belong to the same space as the initial one is derived for arbitrary spin.