How to cite VB2000

Publications with results obtained from using VB2000 should cite the software and the theory in the following way.

Reference for the software:

1. Jiabo Li, Brian Duke, David W.O. de Sousa, Rodrigo S. Bitzer, Roy McWeeny. VB2000 Version 3.0, ChemXAI Inc., Syosset, NY, 2021.

References for the theory:

1. Jiabo Li, and Roy McWeeny, “VB2000: Pushing Valence Bond Theory to New Limits”, Int. J. Quantum Chem., 89 (2002) 208-216.
2. Jiabo Li, Brian J. Duke, Thomas M. Klapötke, and Roy McWeeny, “Spin Density of Spin-Free Valence Bond Wavefunction and Its Implementation in VB2000”, J. Theor. Comput. Chem., 7 (2008) 853-867.
3. Peter B. Karadakov, David L. Cooper, Brian J. Duke, and Jiabo Li, “Spin-Coupled Theory for 'N Electrons in M Orbitals' Active Spaces”, J. Phys. Chem. A, 116 (2012) 7238-7244.

How to cite GPF-EP

Publications with GPF-EP results obtained from using VB2000 should also cite the theory in the following way.

1. T. M. Cardozo and M. A. C. Nascimento, “Energy partitioning for generalized product functions: the interference contribution to the energy of generalized valence bond and spin coupled wave functions”. J. Chem. Phys. 130 (2009), 104102.