Some key references to the CASVB algorithms
- T. Thorsteinsson, Ph.D. Thesis, University of Liverpool, UK (1995).
- "Modern valence bond representations of CASSCF wavefunctions."
T. Thorsteinsson, D.L. Cooper, J. Gerratt, P.B. Karadakov and M.
Raimondi, Theor. Chim. Acta 93, 343-366 (1996).
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- "Exact transformations of CI spaces, VB representations of CASSCF
wavefunctions and the optimization of VB wavefunctions."
T. Thorsteinsson and D.L. Cooper, Theor. Chim. Acta
94, 233-345 (1996).
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- "Symmetry adaptation and utilization of point group symmetry in valence
bond calculations, including CASVB."
T. Thorsteinsson, D.L. Cooper, J. Gerratt, and M. Raimondi, Theor.
Chim. Acta 95, 131-150 (1997).
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- "A new approach to valence bond calculations: CASVB."
T. Thorsteinsson, D.L. Cooper, J. Gerratt, and M. Raimondi, in
Quantum Systems in Chemistry and Physics: Trends in Methods and
Applications ed. R. McWeeny, J. Maruani, Y.G. Smeyers, and S.
Wilson (Kluwer, 1997).
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Also published as:
Molec. Eng. 7, 67-85 (1997).
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- "Fully-variational optimization of modern VB wave functions using the
CASVB strategy." D.L. Cooper, T. Thorsteinsson and J. Gerratt,
Int. J. Quant. Chem. 65, 439-451 (1997).
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- "Nonorthogonal weights of modern VB wavefunctions.
Implementation and applications within CASVB." T. Thorsteinsson
and D.L. Cooper, J. Math. Chem. 23, 105-126 (1998).
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- "Modern valence bond descriptions of molecular excited states: An
application of CASVB." T. Thorsteinsson and D.L. Cooper,
Int. J. Quant. Chem. 70, 637-650 (1998).
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- "Modern VB representations of CASSCF wave functions and the
fully-variational optimization of modern VB wave functions using
the CASVB strategy." D.L. Cooper, T. Thorsteinsson and J. Gerratt,
Adv. Quant. Chem. 32, 51-67 (1998).
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- "An overview of the CASVB approach to modern valence bond calculations."
T. Thorsteinsson and D.L. Cooper, in
Quantum Systems in Chemistry and Physics. Volume 1: Basic problems and
models systems ed. A. Hernández-Laguna, J. Maruani, R. McWeeny
and S. Wilson (Kluwer, Dordrecht, 2000); pp 303-326.
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