@string{molpro_comment={
doc/molpro.bib $Revision: 2006.0 Patch(2006.1): citation $

This is a BiBTeX bibliography which specifies the citations appropriate for
the Molpro quantum chemistry package.
MOLPRO should be used in publications where a full author list will be printed.
Where author lists are truncated, MOLPRO_brief should be used instead.
Other entries in the bibliography are some of the citations for specific
program modules written about in the User's Manual.

}}
@string{molpro_year="2006"}
@string{molpro_version="2006.1"}
@string{molpro_address="Cardiff, UK"}
@string{molpro_url="http://www.molpro.net"}

@misc{MOLPRO,
title={MOLPRO, version }#molpro_version#{, a package of ab initio programs},
author={
H.-J. Werner and
P. J. Knowles and
R. Lindh and
F. R. Manby and
M. {Sch\"{u}tz} and
P. Celani and
T. Korona and
G. Rauhut and
R. D. Amos and
A. Bernhardsson and
A. Berning and
D. L. Cooper and
M. J. O. Deegan and
A. J. Dobbyn and
F. Eckert and
C. Hampel and 
G. Hetzer and
A. W. Lloyd and
S. J. {McNicholas} and
W. Meyer and 
M. E. Mura and
A. Nicklass and
P. Palmieri and
R. Pitzer and
U. Schumann and
H. Stoll and
A. J. Stone and
R. Tarroni and
T. Thorsteinsson
},
note={see }#molpro_url,
address=molpro_address,
year=molpro_year,
}


@misc{MOLPRO_brief,
title={MOLPRO, version }#molpro_version#{, a package of ab initio programs},
author={
H.-J. Werner and
P. J. Knowles and
R. Lindh and
F. R. Manby and
M. {Sch\"{u}tz} and
others
},
note={see }#molpro_url,
address=molpro_address,
year=molpro_year,
}


@article{KH84,
author="Peter J. Knowles and Nicholas C Handy",
year=1984,journal={Chem. Phys. Letters},volume=111,pages="315--321",
title="A New Determinant-based Full Configuration Interaction Method"}

@article{WK85,
author="H.-J. Werner and Peter J. Knowles",
year=1985,journal={J. Chem. Phys.},volume=82,pages=5053,
doi={10.1063/1.448627},
url={http://dx.doi.org/10.1063/1.448627},
title="A Second Order {MCSCF} Method with Optimum Convergence"}

@article{KW85,
author="Peter J. Knowles and H.-J. Werner",
year=1985,journal={Chem. Phys. Letters},volume=115,pages="259--267",
doi={10.1016/0009-2614(85)80025-7},
url={http://dx.doi.org/10.1016/0009-2614(85)80025-7},
title="An Efficient Second Order {MCSCF} Method for Long Configuration Expansions"}

@article{WK88,
author="H.-J. Werner and Peter J. Knowles",
year=1988,journal={J. Chem. Phys.},volume=89,pages="5803--5814",
doi={10.1063/1.455556},
url={http://dx.doi.org/10.1063/1.455556},
title="An Efficient Internally Contracted Multiconfiguration Reference {CI} Method"}

@article{KW88,
author="Peter J. Knowles and H.-J. Werner",
year=1988,journal={Chem. Phys. Letters},volume=145,pages="514--522",
doi={10.1016/0009-2614(88)87412-8},
url={http://dx.doi.org/10.1016/0009-2614(88)87412-8},
title="An Efficient Method for the Evaluation of Coupling Coefficients in Configuration Interaction Calculations"}

@article{AAHK91,
author="Roger D Amos and Jamie S Andrews and Nicholas C Handy and Peter J Knowles",
journal={Chem. Phys. Letters},title="Open Shell {M{{\o}}ller--Plesset} Perturbation Theory",
volume=185, year=1991, pages="256--264",
}

@article{KAAHP91,
title="Restricted {M{\o}ller--Plesset} Theory for Open Shell Molecules",
author="Peter J. Knowles and Jamie S. Andrews and Roger D. Amos and Nicholas C. Handy and John A. Pople",
journal={Chem. Phys. Letters}, volume=186, year=1991, pages="130--136",
comment="accepted with priority, 18/9/91",
}


@ARTICLE{KW92,
author="Peter J. Knowles and H.-J. Werner",
title="Internally Contracted Multiconfiguration Reference Configuration Interaction Calculations for Excited States",
journal=tca, year=1992,
volume=84, pages="95--103",
}

@article{KHW93,
title="Coupled Cluster Theory for High Spin Open Shell Reference Wavefunctions",
author="Peter J. Knowles and Claudia Hampel and H.-J. Werner",
doi={10.1063/1.465990},
url={http://dx.doi.org/10.1063/1.465990},
journal={J. Chem. Phys.},
volume=99,
year=1993,
pages="5219--5227",
abstract="The coupled cluster method restricted to single and double
excitations (CCSD) is considered for the case of a spin restricted
Hartree-Fock open shell reference determinant.
A spin orbital based formulation, in which the cluster operator spans
exactly the minimal first order interacting space, is presented, and
computationally optimal working equations are given.
In the limit of a large number of closed shell orbitals,
the cost is identical to that of an optimum treatment of an equivalent closed
shell problem, which is obtained as a special case of the formulation presented.
The theory is applied to the calculation of a number of diatomic potential energ
y functions, and
compared with spin-unrestricted theory."
}

@article{KH89,
author="Peter J. Knowles and Nicholas C Handy",
year=1989,journal=cpc,volume=54,pages="75--83",
doi={10.1016/0010-4655(89)90033-7},
url={http://dx.doi.org/10.1016/0010-4655(89)90033-7},
title="A Determinant Based Full Configuration Interaction Program"
}