TY - JOUR
T1 - DFVB
T2 - A density-functional-based valence bond method
AU - Ying, Fuming
AU - Su, Peifeng
AU - Chen, Zhenhua
AU - Shaik, Sason
AU - Wu, Wei
PY - 2012/5/8
Y1 - 2012/5/8
N2 - A new ab initio valence bond method with density-functional-based correlation correction, so-called DFVB, is presented. In the DFVB method, the dynamic correlation energy is taken into account by use of density correlation functional(s), while the static correlation energy is covered by the VBSCF wave function. Owing to incorporation of DFT methods, DFVB provides an economic route to improving the accuracy of ab initio VB theory. Various tests of the method are presented, including the spectroscopic parameters of a series of diatomic molecules, the dipole moments of the NF molecule for different electronic states, and the singlet-triplet gaps of the diradical species, chemical reactions barriers, and total charge-shift resonance energies. These tests show that DFVB is capable of providing high accuracy with relatively low computational cost by comparison to the currently existing post-VBSCF methods.
AB - A new ab initio valence bond method with density-functional-based correlation correction, so-called DFVB, is presented. In the DFVB method, the dynamic correlation energy is taken into account by use of density correlation functional(s), while the static correlation energy is covered by the VBSCF wave function. Owing to incorporation of DFT methods, DFVB provides an economic route to improving the accuracy of ab initio VB theory. Various tests of the method are presented, including the spectroscopic parameters of a series of diatomic molecules, the dipole moments of the NF molecule for different electronic states, and the singlet-triplet gaps of the diradical species, chemical reactions barriers, and total charge-shift resonance energies. These tests show that DFVB is capable of providing high accuracy with relatively low computational cost by comparison to the currently existing post-VBSCF methods.
UR - http://www.scopus.com/inward/record.url?scp=84860743125&partnerID=8YFLogxK
U2 - 10.1021/ct200803h
DO - 10.1021/ct200803h
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AN - SCOPUS:84860743125
SN - 1549-9618
VL - 8
SP - 1608
EP - 1615
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 5
ER -