VB2000 References

References for the software:
Jiabo Li, Brian Duke, and Roy McWeeny, VB2000 Version 2.0, SciNet Technologies, San Diego, CA, 2007.

URL: http//www.scinetec.com/
Jiabo Li, and Roy McWeeny, VB2000: Pushing Valence Bond Theory to New Limits, Int. J. Quantum Chem., 89(2002)208-216.


Algebrant Algorithm:

Jiabo Li, and Ruben Pauncz, Efficient Evaluation of the Algebrants of VB Wave Functions Using the Successive Expansion Method. I: Spin S = 0, 1/2. Int. J. Quant. Chem., 62 (1997) 245.

Jiabo Li, Graphical Representation of a New Algorithm for Nonorthogonal Ab Initio Valence Bond Calculations, Theor. Chim. Acta, 93 (1996) 35.

Jiabo Li, New Algorithm for Nonorthogonal Ab Initio Valence Bond Calculations II: Subgraph-Driven Method, J. Math. Chem., 17 (1995) 295.

Jiabo Li, and Wei Wu, New Algorithm for Nonorthogonal Ab Initio Valence Bond Calculations. I: New Strategy and Basis Expressions, Theor. Chim. Acta, 89 (1994) 105.


Generalized Production Function (GPF) Theory:

Roy McWeeny, The Density Matrix in Many-Eletron Quantum Mechanics I. Generalized Product Functions. Factorization and Physical Interpreation of the Density Matrices, Proc. R. Soc. Lond. Ser A 253 (1959) 242.

János G. Ángyán, Chemical Building Blocks in Quantum Chemistry Calculations. Perspective on “The Density Matrix in Many-Eletron Quantum Mechanics I. Generalized Product Functions. Factorization and Physical Interpreation of the Density Matrices”, Theor. Chem. Acc. 103 (2000) 238.

Roy McWeeny, Separability of Quantum Systems: A Density Matrix Approach, Adv. Quant.  Chem. 31 (1999) 15.

Applications of VB2000

Anton Hammerl, Thomas M. Klapttke, Heinrich Nth, and Markus Warchhold, Synthesis, Structure, Molecular Orbital and Valence Bond Calculations for Tetrazole Azide, CHN7, Propellants, Explosives, Pyrotechnics ., 28 (2003)165.

Aggelos Avramopoulos, Heribert Reis, Jiabo Li, and Manthos G. Ppadopoulos, The Dipole Moment, Polarizabilities, and the First Hyperpolarizabilities of HArF. A Computational and Comparative Study, J. Am. Chem. Soc., 126 (2004) 6179.

Thomas M. Klapötke, Jiabo Li, and Richard D. Harcourt, Ab initio Double-ζ (D95) Valence Bond Calculations for the Ground States of S2N2 and S4 2+, J. Phys. Chem., 108 (2004) 6527.

Thomas M. Klapötke, Richard D. Harcourt, and Jiabo Li, Ab initio Double-ζ (D95) Valence Bond Calculations for the Ground States of NO2, O3 and ClO2, Inorg. Chim. Acta, 2005, in press.

Daniel Benker, Thomas M. Klapötke, Gerhard Kuhn, Jiabo Li, and Christian Miller, An Ab Initio Valence Bond (VB) Calculation of the Aromatic Stabilization Energy in Borazine, B3N3H6, Heteroatom Chem., 16(2005)311.
 

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