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Nonorthogonal orbital based N
-body reduced density matrices and their applications to valence bond theory. II. An efficient algorithm for matrix elements and analytical energy gradients in VBSCF method
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See supplementary material at http://dx.doi.org/10.1063/1.4801632
for the B3LYP/6-31G(d) optimized geometries, the overlap of active orbitals at various geometries of D-A reaction of butadiene and ethylene, the VBSCF total energies of D-A reaction, and the complete reference of GAUSSIAN 09
. [Supplementary Material]
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