@string{molpro_comment={"
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_address="Stuttgart, Germany"}
@string{molpro_url="https://www.molpro.net"}

@article{MOLPRO-WIREs,
author = {Werner, H.-J. and Knowles, P. J. and Knizia, G. and Manby, F. R. and Sch{\"u}tz, M.},
title = {{Molpro: a general-purpose quantum chemistry program package}},
journal = {WIREs Comput Mol Sci},
year = {2012},
volume = {2},
pages = {242--253},
}

@misc{MOLPRO,
title={MOLPRO, version , a package of ab initio programs},
author={

H.-J. Werner and
P. J. Knowles and

P. Celani and
W. Gy\"orffy and
A. Hesselmann and
D. Kats and
G. Knizia and
A. K\"ohn and
T. Korona and
D. Kreplin and
R. Lindh and
Q. Ma and
F. R. Manby and
A. Mitrushenkov and
G. Rauhut and
M. {Sch\"{u}tz} and
K. R. Shamasundar and

T. B. Adler and
R. D. Amos and
S. J. Bennie and
A. Bernhardsson and
A. Berning and
J. A. Black and
P. J. Bygrave and
R. Cimiraglia and
D. L. Cooper and
D. Coughtrie and
M. J. O. Deegan and
A. J. Dobbyn and
K. Doll and 
M. Dornbach and
F. Eckert and
S. Erfort and
E. Goll and
C. Hampel and
G. Hetzer and
J. G. Hill and
M. Hodges and 
T. Hrenar and
G. Jansen and
C. K\"oppl and
C. Kollmar and
S. J. R. Lee and
Y. Liu and
A. W. Lloyd and
R. A. Mata and
A. J. May and
B. Mussard and
S. J. McNicholas and
W. Meyer and
T. F. {Miller III} and
M. E. Mura and
A. Nicklass and
D. P. O'Neill and
P. Palmieri and
D. Peng and
K. A. Peterson and
K. Pfl\"uger and
R. Pitzer and
I. Polyak and
M. Reiher and
J. O. Richardson and
J. B. Robinson and
B. Schr\"oder and
M. Schwilk and 
T. Shiozaki and
M. Sibaev and
H. Stoll and
A. J. Stone and
R. Tarroni and
T. Thorsteinsson and
J. Toulouse and
M. Wang and
M. Welborn and 
B. Ziegler

},
note={see }#molpro_url,
address=molpro_address,
}

@misc{MOLPRO_brief,
title={MOLPRO, version , a package of ab initio programs},
author={
H.-J. Werner and
P. J. Knowles and
others
},
note={see }#molpro_url,
address=molpro_address,
}

@string{molpro_comment={
}}

@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"
}