The analytic calculation of first-order properties has been implemented in the DALTON program at the level of explicitly correlated second-order Møller-Plesset perturbation theory (MP2-R12). The implementation has been accomplished for MP2-R12 theory based on standard approximations , , and , using an auxiliary basis for the resolution-of-the-identity approximation, with and without a frozen core. MP2-R12 first-order molecular properties have been calculated analytically for a few small test molecules. For BH and HF, the MP2-R12 results were supplemented with explicitly correlated coupled-cluster calculations (but at this level from numerical derivatives) including vibrational and relativistic corrections.
REFERENCES
1.
W.
Klopper
and W.
Kutzelnigg
, Chem. Phys. Lett.
134
, 17
(1987
).2.
W.
Klopper
, J. Chem. Phys.
120
, 10890
(2004
).3.
F. R.
Manby
, J. Chem. Phys.
119
, 4607
(2003
).4.
S.
Ten-no
and F. R.
Manby
, J. Chem. Phys.
119
, 5358
(2003
).5.
S.
Ten-no
, J. Chem. Phys.
121
, 117
(2004
).6.
P.
Wind
, T.
Helgaker
, and W.
Klopper
, Theor. Chem. Acc.
106
, 280
(2001
).7.
P.
Wind
, W.
Klopper
, and T.
Helgaker
, Theor. Chem. Acc.
107
, 173
(2002
).8.
9.
A. J.
May
and F. R.
Manby
, J. Chem. Phys.
121
, 4479
(2004
).10.
C. C. M.
Samson
, W.
Klopper
, and T.
Helgaker
, Comput. Phys. Commun.
149
, 1
(2002
).11.
E. F.
Valeev
and C. L.
Janssen
, J. Chem. Phys.
121
, 1214
(2004
).12.
W.
Klopper
and C. C. M.
Samson
, J. Chem. Phys.
116
, 6297
(2002
).13.
E. F.
Valeev
, Chem. Phys. Lett.
395
, 190
(2004
).14.
P.
Jørgensen
and T.
Helgaker
, J. Chem. Phys.
89
, 1560
(1988
).15.
T.
Helgaker
and P.
Jørgensen
, Theor. Chim. Acta
75
, 111
(1989
).16.
T.
Helgaker
and P.
Jørgensen
, in Methods in Computational Molecular Physics
, edited by S.
Wilson
and G. H. F.
Diercksen
(Plenum
, New York, 1992
).17.
H.
Fliegl
, W.
Klopper
, and C.
Hättig
, J. Chem. Phys.
122
, 0841107
(2005
).18.
P.
Pulay
, S.
Saebø
, and W.
Meyer
, J. Chem. Phys.
81
, 1901
(1984
).19.
M.
Schütz
, H.-J.
Werner
, R.
Lindh
, and F. R.
Manby
, J. Chem. Phys.
121
, 737
(2004
).20.
R. A.
Kendall
, T. H.
Dunning
, Jr., and R. J.
Harrison
, J. Chem. Phys.
96
, 6796
(1992
).21.
T. H.
Dunning
, Jr., J. Chem. Phys.
90
, 1007
(1989
).22.
T.
Helgaker
, H. J. Aa.
Jensen
, P.
Jørgensen
et al, DALTON, a molecular electronic structure program.23.
24.
K. A.
Peterson
and T. H.
Dunning
, Jr., J. Chem. Phys.
117
, 10548
(2002
).25.
Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 10/21/03, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
26.
J.
Noga
, W.
Klopper
, T.
Helgaker
, and P.
Valiron
, DIRCCR12-OS, a direct CCSD(T)-R12 program (2003
).27.
A.
Halkier
, W.
Klopper
, T.
Helgaker
, and P.
Jørgensen
, J. Chem. Phys.
111
, 4424
(1999
).28.
F. H.
De Leeuw
and A.
Dymanus
, J. Mol. Spectrosc.
48
, 427
(1973
).29.
A.
Halkier
, H.
Larsen
, J.
Olsen
, P.
Jørgensen
, and J.
Gauss
, J. Chem. Phys.
110
, 734
(1999
).30.
V.
Špirko
, P.
Piecuch
, A. E.
Kondo
, and J.
Paldus
, J. Chem. Phys.
104
, 4716
(1996
).31.
32.
P.
Piecuch
, A. E.
Kondo
, V.
Špirko
, and J.
Paldus
, J. Chem. Phys.
104
, 4699
(1996
).© 2005 American Institute of Physics.
2005
American Institute of Physics
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