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Jinshuai Song, Zhenhua Chen, Sason Shaik and Wei Wu An efficient algorithm for complete active space valence bond self-consistent field calculation Journal of Computational Chemistry 34

Article first published online: 7 SEP 2012 | DOI: 10.1002/jcc.23103

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A novel algorithm for the optimization of the VBSCF wave function for a complete active space, so-called VBSCF(CAS), was developed by using orthogonalized valence bond orbitals (OVBOs), and then transforming them to nonrothogonal VB orbitals (VBOs). The algorithm enables VBSCF to involve millions of VB structures. It is shown that the VBSCF(CAS) method shares the same computational scaling as CASSCF.

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