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Equivalence‐restricted open‐shell SCF theory
Author(s) -
Jackels Charles F.,
Davidson Ernest R.
Publication year - 1974
Publication title -
international journal of quantum chemistry
Language(s) - Uncategorized
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560080506
Subject(s) - equivalence (formal languages) , open shell , atomic orbital , symmetry (geometry) , theoretical physics , physics , hartree–fock method , shell model , computational chemistry , quantum mechanics , mathematics , pure mathematics , chemistry , atomic physics , geometry , electron
A method is presented for generating open‐shell equivalence‐restricted SCF orbitals in high‐symmetry situations using Roothaan–Hartree–Fock programs which are adapted for lower symmetry.