MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from R. D. Amos, A. Bernhardsson, A. Berning, P. Celani, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, T. Korona, R. Lindh, A. W. Lloyd, S. J. McNicholas, F. R. Manby, W. Meyer, M. E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schütz, H. Stoll, A. J. Stone, R. Tarroni, and T. Thorsteinsson.
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).
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).
Geometry optimization: F. Eckert, P. Pulay und 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.
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 (1992).
Open-shell coupled-cluster (RCCSD, UCCSD):
P. J. Knowles, C. Hampel and H.-J. Werner, J. Chem. Phys. 99 (1993) 5219.
Local correlation methods (MP2, MP3, CCSD):
C. Hampel and H.-J. Werner, J. Chem. Phys. 104 (1996) 6286.
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)
Full CI (FCI):
P. J. Knowles and N. C. Handy, Chem. Phys. Letters 111 (1984) 315,
P. J. Knowles and N. C. Handy, Comp. Phys. Commun. 54 (1989) 75.
Distributed Multipole Analysis (DMA):
A. J. Stone, Chem. Phys. Letters 83, 233 (1981).
Valence bond:
T. Thorsteinsson and D. L. Cooper, Prog. Theor. Chem. Phys. (in press).
Spin-orbit coupling:
A. Berning, H.-J. Werner, P. Palmieri, and P. J. Knowles, Mol. Phys., to be published.
P.J. Knowles and H.-J. Werner