CASVB
CASVB is a general program for modern valence bond calculations,
written by Thorstein Thorsteinsson and David L. Cooper (1996-2006).
The program can be used in two basic modes:
- to perform fully-variational optimization of fairly general types of
(multiconfigurational) modern VB wavefunctions
- to generate representations of CASSCF wavefunctions in modern VB form,
using overlap- (relatively inexpensive) or energy-based criteria.
The most recent implementation of CASVB is in
MOLPRO 2009. A patch may be obtained from us that brings version
MOLPRO 2000 up to a similar level. There is also a
MOLCAS implementation. We are keen to see a much wider
distribution of the code in 'standard' packages.
Key references:
- "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 (1996).
- "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 (1996).
- T. Thorsteinsson, Ph.D. Thesis, University of Liverpool, UK (1995).
- "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 (1997).
- "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).
- "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 (1997).
- "Nonorthogonal weights of modern VB wavefunctions.
Implementation and applications within CASVB." T. Thorsteinsson
and D.L. Cooper, J. Math. Chem. 23, 105-26 (1998).
- "Modern valence bond descriptions of molecular excited states: An
application of CASVB." T. Thorsteinsson and D.L. Cooper,
Int. J. Quant. Chem. 70, 637-50 (1998).
- "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).
- "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 303-26.
- "Modern valence-bond description of the mechanisms
of six-electron pericyclic reactions."
P.B. Karadakov, D.L. Cooper, T. Thorsteinsson and J. Gerratt, 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 327-44.
- "Modern valence bond description of gas-phase pericyclic reactions."
D.L. Cooper, P.B. Karadakov and T. Thorsteinsson,
in Valence Bond Theory ed. D.L. Cooper (Elsevier, Amsterdam, 2002);
pp 41-53.
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