4 References

All publications resulting from use of this program must acknowledge the following.

MOLPRO, version 2006.1, a package of ab initio programs, H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, P. Celani, T. Korona, G. Rauhut, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel and G. Hetzer, A. W. Lloyd, S. J. McNicholas, W. Meyer and M. E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni and T. Thorsteinsson , see http://www.molpro.net.

Some journals insist on a shorter list of authors; in such a case, the following should be used instead.

MOLPRO, version 2006.1, a package of ab initio programs, H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, and others , see http://www.molpro.net.

Depending on which programs are used, the following references should be cited.

Integral evaluation (SEWARD)
R. Lindh, U. Ryu, and B. Liu, J. Chem. Phys. 95, 5889 (1991).

Integral-direct Implementation
M. Schütz, R. Lindh, and H.-J. Werner, Mol. Phys. 96, 719 (1999).

MCSCF/CASSCF:
H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985);
P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).

See also:

H.-J. Werner and W. Meyer, J. Chem. Phys. 73, 2342 (1980);
H.-J. Werner and W. Meyer, J. Chem. Phys. 74, 5794 (1981);
H.-J. Werner, Adv. Chem. Phys. LXIX, 1 (1987).

Internally contracted MRCI:
H.-J. Werner and P.J. Knowles, J. Chem. Phys. 89, 5803 (1988);
P.J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).

See also:

H.-J. Werner and E.A. Reinsch, J. Chem. Phys. 76, 3144 (1982);
H.-J. Werner, Adv. Chem. Phys. LXIX, 1 (1987).

Excited states with internally contracted MRCI:
P. J. Knowles and H.-J. Werner, Theor. Chim. Acta 84, 95 (1992).

Internally contracted MR-ACPF, QDVPT, etc:
H.-J. Werner and P. J. Knowles, Theor. Chim Acta 78, 175 (1990).

The original reference to uncontracted MR-ACPF, QDVPT, MR-ACQQ are:
R. J. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413 (1988);
R. J. Cave and E. R. Davidson, J. Chem. Phys. 89, 6798 (1988);
P. G. Szalay and R. J. Bartlett, Chem. Phys. Lett. 214, 481 (1993).

Multireference perturbation theory (CASPT2/CASPT3):
H.-J. Werner, Mol. Phys. 89, 645 (1996);
P. Celani and H.-J. Werner, J. Chem. Phys. 112, 5546 (2000).

Coupling of multi-reference configuration interaction and multi-reference perturbation theory, P. Celani, H. Stoll, and H.-J. Werner, Mol. Phys. 102, 2369 (2004).

Analytical energy gradients and geometry optimization
Gradient integral evaluation (ALASKA): R. Lindh, Theor. Chim. Acta 85, 423 (1993);
MCSCF gradients: T. Busch, A. Degli Esposti, and H.-J. Werner, J. Chem. Phys. 94, 6708 (1991);
MP2 and LMP2 gradients: A. El Azhary, G. Rauhut, P. Pulay, and H.-J. Werner, J. Chem. Phys. 108, 5185 (1998);
DF-LMP2 gradients: M. Schütz, H.-J. Werner, R. Lindh and F. R. Manby, J. Chem. Phys. 121, 737 (2004).
QCISD and LQCISD gradients: G. Rauhut and H.-J. Werner, Phys. Chem. Chem. Phys. 3, 4853 (2001);
CASPT2 gradients: P. Celani and H.-J. Werner, J. Chem. Phys. 119, 5044 (2003).
Geometry optimization: F. Eckert, P. Pulay and H.-J. Werner, J. Comp. Chemistry 18, 1473 (1997);
Reaction path following: F. Eckert and H.-J. Werner, Theor. Chem. Acc. 100, 21, 1998.

Harmonic frequencies
G. Rauhut, A. El Azhary, F. Eckert, U. Schumann, and H.-J. Werner, Spectrochimica Acta 55, 651 (1999).

Møller-Plesset Perturbation theory (MP2, MP3, MP4):
Closed-shell Møller-Plesset Perturbation theory up to fourth order [MP4(SDTQ)] is part of the coupled cluster code, see CCSD.

Open-shell Møller-Plesset Perturbation theory (RMP2):
R. D. Amos, J. S. Andrews, N. C. Handy, and P. J. Knowles, Chem. Phys. Lett. 185, 256 (1991).

Coupled-Cluster treatments (QCI, CCSD, BCCD):
C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992) and references therein. The program to compute the perturbative triples corrections has been developed by M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994).

Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD):
T. Korona and H.-J. Werner, J. Chem. Phys. 118, 3006 (2003).

Open-shell coupled-cluster (RCCSD, UCCSD):
P. J. Knowles, C. Hampel and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993); Erratum: J. Chem. Phys. 112, 3106 (2000).

Local MP2 (LMP2):
G. Hetzer, P. Pulay, and H.-J. Werner, Chem. Phys. Lett. 290, 143 (1998)
M. Schütz, G. Hetzer, and H.-J. Werner, J. Chem. Phys. 111, 5691 (1999)
G. Hetzer, M. Schütz, H. Stoll, and H.-J. Werner, J. Chem. Phys. 113, 9443 (2000)
See also references on energy gradients and density fitting.

Local Coupled Cluster methods (LCCSD, LQCISD, LMP4):
C. Hampel and H.-J. Werner, J. Chem. Phys. 104 6286 (1996)
M. Schütz and H.-J. Werner, J. Chem. Phys. 114, 661 (2001)
M. Schütz, Phys.Chem.Chem.Phys. 4, 3941 (2002)
See also references on energy gradients and density fitting.

Local triple excitations:
M. Schütz and H.-J. Werner, Chem. Phys. Lett. 318, 370 (2000);
M. Schütz, J. Chem. Phys. 113, 9986 (2000).
M. Schütz, J. Chem. Phys. 116, 8772 (2002).

Density fitting methods:

DFT, Poisson fitting:

F. R. Manby, P. J. Knowles, and A. W. Lloyd,
J. Chem. Phys. 115, 9144 (2001).

DF-MP2, DF-LMP2:

H.-J. Werner, F. R. Manby, and P. J. Knowles,
J. Chem. Phys. 118, 8149 (2003).

DF-LCCSD:

M. Schütz and F. R. Manby,
Phys. Chem. Chem. Phys. 5, 3349 (2003)

DF-HF:

R. Polly, H.-J. Werner, F. R. Manby, and Peter J. Knowles,
Mol. Phys. 102, 2311 (2004).

DF-LMP2 gradients:

M. Schütz, H.-J. Werner, R. Lindh and F. R. Manby,
J. Chem. Phys. 121, 737 (2004).

DF-LCCSD(T):

H.-J. Werner and M. Schütz,
in prepation.

Explicitly correlated methods with density fitting:

DF-MP2-R12:

F. R. Manby, J. Chem. Phys. 119, 4807 (2003).

DF-MP2-F12:

A. J. May and F. R. Manby, J. Chem. Phys. 121, 4479 (2004).

DF-LMP2-R12(loc):

H.-J. and F. R. Manby, J. Chem. Phys., 124, 054114 (2006).

DF-LMP2-F12(loc):

F. R. Manby H.-J. Werner, T. B. Adler, and A. J. May, J. Chem. Phys. 124, 094103 (2006).

Full CI (FCI):
P. J. Knowles and N. C. Handy, Chem. Phys. Letters 111, 315 (1984);
P. J. Knowles and N. C. Handy, Comp. Phys. Commun. 54, 75 (1989).

Distributed Multipole Analysis (DMA):
A. J. Stone, Chem. Phys. Letters 83, 233 (1981).

Valence bond:
D. L. Cooper, T. Thorsteinsson, and J. Gerratt, Int. J. Quant. Chem. 65, 439 (1997);
D. L. Cooper, T. Thorsteinsson, and J. Gerratt, Adv. Quant. Chem. 32, 51-67 (1998).
See also ''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, eds. A. Hernández-Laguna, J. Maruani, R. McWeeny, and S. Wilson (Kluwer, Dordrecht, 2000); pp 303-26.

Spin-orbit coupling:
A. Berning, M. Schweizer, H.-J. Werner, P. J. Knowles, and P. Palmieri, Mol. Phys., 98, 1823 (2000).

Diabatization procedures:
H.-J. Werner and W. Meyer, J. Chem. Phys. 74, 5802 (1981);
H.-J. Werner, B. Follmeg, and M. H. Alexander, J. Chem. Phys. 89, 3139 (1988);
D. Simah, B. Hartke, and H.-J. Werner, J. Chem. Phys. 111, 4523 (1999).