TY - JOUR
T1 - Molecular geometries and moments from the maximum overlap criterion
AU - Rein, Robert
AU - Adams, Steven
AU - Nir, Shlomo
AU - Swissler, Thomas J.
PY - 1973/9/1
Y1 - 1973/9/1
N2 - The maximized overlap population, defined as Σμ≠ν Pμν Sμν, and a related quantity, Σμ,ν Pμν S2μν are computed for a series of configurations. The extremum of both approximate molecular geometries, the latter with an accuracy suitable for predictive value. The maximum overlap orbitals predict dipole and quadrupole moments that give reasonable agreement with experimental values.
AB - The maximized overlap population, defined as Σμ≠ν Pμν Sμν, and a related quantity, Σμ,ν Pμν S2μν are computed for a series of configurations. The extremum of both approximate molecular geometries, the latter with an accuracy suitable for predictive value. The maximum overlap orbitals predict dipole and quadrupole moments that give reasonable agreement with experimental values.
UR - http://www.scopus.com/inward/record.url?scp=49549163416&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(73)80289-1
DO - 10.1016/0009-2614(73)80289-1
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AN - SCOPUS:49549163416
SN - 0009-2614
VL - 21
SP - 483
EP - 486
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3
ER -