TY - JOUR
T1 - BOVB - A valence bond method incorporating static and dynamic correlation effects
AU - Hiberty, P. C.
AU - Shaik, S.
PY - 2002
Y1 - 2002
N2 - The BOVB method is aimed at combining the qualities of interpretability and compactness of valence bond wave functions with a quantitative accuracy of the energetics. The fundamental feature of the method is the freedom of the orbitals to be different for each VB structure during the optimization process. In this manner, the orbitals respond to the instantaneous field of the individual VB structure rather than to an average field of all the structures. As such, the BOVB method accounts for the differential dynamic correlation that is associated with elementary processes like bond forming/breaking, while leaving the wave function compact. The use of strictly localized orbitals ensures a maximum correspondence between the wave function and the concept of Lewis structure, and makes the method suitable for calculation of diabatic states.
AB - The BOVB method is aimed at combining the qualities of interpretability and compactness of valence bond wave functions with a quantitative accuracy of the energetics. The fundamental feature of the method is the freedom of the orbitals to be different for each VB structure during the optimization process. In this manner, the orbitals respond to the instantaneous field of the individual VB structure rather than to an average field of all the structures. As such, the BOVB method accounts for the differential dynamic correlation that is associated with elementary processes like bond forming/breaking, while leaving the wave function compact. The use of strictly localized orbitals ensures a maximum correspondence between the wave function and the concept of Lewis structure, and makes the method suitable for calculation of diabatic states.
UR - http://www.scopus.com/inward/record.url?scp=0036921627&partnerID=8YFLogxK
U2 - 10.1016/s1380-7323(02)80008-5
DO - 10.1016/s1380-7323(02)80008-5
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AN - SCOPUS:0036921627
SN - 1380-7323
VL - 10
SP - 187
EP - 225
JO - Theoretical and Computational Chemistry
JF - Theoretical and Computational Chemistry
ER -