-
3
-
-
0030602744
-
-
P. W. Fowler, S. A. Peebles, A. C. Legon, and A. J. Sadlej, Chem. Phys. Lett. 257, 249 (1996).
-
(1996)
Chem. Phys. Lett.
, vol.257
, pp. 249
-
-
Fowler, P.W.1
Peebles, S.A.2
Legon, A.C.3
Sadlej, A.J.4
-
6
-
-
0003895107
-
-
Report HUKI 1-92, Department of Chemistry, University of Helsinki
-
P. Pyykkö and J. Li, Nuclear Quadrupole Moments, Report HUKI 1-92, Department of Chemistry, University of Helsinki, 1992.
-
(1992)
Nuclear Quadrupole Moments
-
-
Pyykkö, P.1
Li, J.2
-
8
-
-
0003531350
-
-
2nd ed. Blackwell, Oxford
-
Quantities, Units and Symbols in Physical Chemistry, edited by I. M. Mills, 2nd ed. (Blackwell, Oxford, 1993), pp. 9-156, 158.
-
(1993)
Quantities, Units and Symbols in Physical Chemistry
, pp. 9-156
-
-
Mills, I.M.1
-
15
-
-
0031566418
-
-
A. Halkier, O. Christiansen, D. Sundholm, and P. Pyykkö, Chem. Phys. Lett. 271, 273 (1997).
-
(1997)
Chem. Phys. Lett.
, vol.271
, pp. 273
-
-
Halkier, A.1
Christiansen, O.2
Sundholm, D.3
Pyykkö, P.4
-
25
-
-
0001792266
-
-
D. Sundholm, P. Pyykkö, L. Laaksonen, and A. J. Sadlej, Chem. Phys. Lett. 112, 1 (1984).
-
(1984)
Chem. Phys. Lett.
, vol.112
, pp. 1
-
-
Sundholm, D.1
Pyykkö, P.2
Laaksonen, L.3
Sadlej, A.J.4
-
28
-
-
0038646789
-
-
D. Sundholm, P. Pyykkö, L. Laaksonen, and A. J. Sadlej, Chem. Phys. 101, 219 (1985).
-
(1985)
Chem. Phys.
, vol.101
, pp. 219
-
-
Sundholm, D.1
Pyykkö, P.2
Laaksonen, L.3
Sadlej, A.J.4
-
30
-
-
1542686704
-
-
E. J. Baerends, P. Vernooijs, A. Rozendaal, P. M. Krijn, D. Feil, and D. Sundholm, J. Mol. Struct.: THEOCHEM 133, 147 (1985).
-
(1985)
J. Mol. Struct.: THEOCHEM
, vol.133
, pp. 147
-
-
Baerends, E.J.1
Vernooijs, P.2
Rozendaal, A.3
Krijn, P.M.4
Feil, D.5
Sundholm, D.6
-
31
-
-
0000937208
-
-
E. J. Baerends, W. H. E. Schwarz, P. Schwerdtfeger, and J. G. Snijders, J. Phys. B 23, 3225 (1990).
-
(1990)
J. Phys. B
, vol.23
, pp. 3225
-
-
Baerends, E.J.1
Schwarz, W.H.E.2
Schwerdtfeger, P.3
Snijders, J.G.4
-
37
-
-
85034289109
-
-
personal communication at the REHE conference in Granada
-
A. J. Sadlej (personal communication at the REHE conference in Granada, 1997).
-
(1997)
-
-
Sadlej, A.J.1
-
43
-
-
0010922186
-
-
Gaussian Inc., Pittsburgh, PA
-
GAUSSIAN 94, Revision B. 1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople (Gaussian Inc., Pittsburgh, PA, 1995).
-
(1995)
GAUSSIAN 94, Revision B. 1
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
44
-
-
0003985620
-
-
University of Lund, Sweden
-
MOLCAS version 3, K. Andersson, M. R. A. Blomberg, M. P. Fülscher, V. Kellö, R. Lindh, P.-Å. Malmquist, J. Noga, J. Olsen, B. O. Roos, A. J. Sadlej, P. E. M. Siegbahn, M. Urban, and P.-O. Widmark (University of Lund, Sweden, 1994).
-
(1994)
MOLCAS Version 3
-
-
Andersson, K.1
Blomberg, M.R.A.2
Fülscher, M.P.3
Kellö, V.4
Lindh, R.5
Malmquist, P.-Å.6
Noga, J.7
Olsen, J.8
Roos, B.O.9
Sadlej, A.J.10
Siegbahn, P.E.M.11
Urban, M.12
Widmark, P.-O.13
-
47
-
-
0009505962
-
-
S. Huzinaga, M. Klobukowski, Z. Barandiarán, and L. Seijo, J. Chem. Phys. 84, 6315 (1986).
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 6315
-
-
Huzinaga, S.1
Klobukowski, M.2
Barandiarán, Z.3
Seijo, L.4
-
56
-
-
0006244148
-
-
K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 479
-
-
Raghavachari, K.1
Trucks, G.W.2
Pople, J.A.3
Head-Gordon, M.4
-
57
-
-
85034292016
-
-
T. J. Lee, J. E. Rice, and A. P. Rendell, NASA Ames Research Center, Moffet Field, California
-
T. J. Lee, J. E. Rice, and A. P. Rendell, NASA Ames Research Center, Moffet Field, California.
-
-
-
-
58
-
-
0040401942
-
-
University of Groningen, The Netherlands
-
MOLFDIR: A Program Package for Molecular Dirack-Fock-CI Calculations, P. J. C. Aerts, O. Visser, L. Visscher, H. Merenga, W. A. de Jong, and W. C. Nieuwpoort (University of Groningen, The Netherlands, 1996).
-
(1996)
MOLFDIR: A Program Package for Molecular Dirack-Fock-CI Calculations
-
-
Aerts, P.J.C.1
Visser, O.2
Visscher, L.3
Merenga, H.4
De Jong, W.A.5
Nieuwpoort, W.C.6
-
61
-
-
0001588418
-
-
P. Schwerdtfeger, P. D. W. Boyd, G. A. Bowmaker, and L. P. Aldridge, Struct. Chem. 1, 405 (1990).
-
(1990)
Struct. Chem.
, vol.1
, pp. 405
-
-
Schwerdtfeger, P.1
Boyd, P.D.W.2
Bowmaker, G.A.3
Aldridge, L.P.4
-
63
-
-
4143095330
-
-
R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6769 (1992).
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6769
-
-
Kendall, R.A.1
Dunning Jr., T.H.2
Harrison, R.J.3
-
65
-
-
84987157552
-
-
L. Visscher, P. J. C. Aerts, O. Visser, and W. C. Nieuwpoort, Int. J, Quantum Chem. Quantum Chem. Symp. 25, 131 (1991).
-
(1991)
Int. J, Quantum Chem. Quantum Chem. Symp.
, vol.25
, pp. 131
-
-
Visscher, L.1
Aerts, P.J.C.2
Visser, O.3
Nieuwpoort, W.C.4
-
66
-
-
11744291740
-
-
J. Hoeft, F. J. Lovas, E. Tiemann, and T. Törring, Z. Naturforsch. 25a, 35 (1966).
-
(1966)
Z. Naturforsch.
, vol.25 A
, pp. 35
-
-
Hoeft, J.1
Lovas, F.J.2
Tiemann, E.3
Törring, T.4
-
70
-
-
85034282168
-
-
note
-
Two opposite point charges with ζ=0, ±1, ±2, ±3 and ±4 a.u. at a distance of ±1000 a.u. from the center of mass in CuF were chosen. This gives an accuracy of at least two digits after the decimal point.
-
-
-
-
71
-
-
0007136498
-
-
Developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory 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, Karen Schuchardt, or Don Jones for further information
-
The Extensible Computational Chemistry Environment Basis Set Database, Version 1.0. Developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory 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, Karen Schuchardt, or Don Jones for further information.
-
The Extensible Computational Chemistry Environment Basis Set Database, Version 1.0
-
-
-
72
-
-
7744222524
-
-
K. D. Dyall, I. P. Grant, F. A. Parpia, and E. P. Plummer, Comput. Phys. Commun. 55, 425 (1989).
-
(1989)
Comput. Phys. Commun.
, vol.55
, pp. 425
-
-
Dyall, K.D.1
Grant, I.P.2
Parpia, F.A.3
Plummer, E.P.4
|