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See, for example: (a) Nagase, S.; Kudo, T. Organometallics 1987, 6, 2456. (b) Schleyer, P.v.R.; Janoschek, R. Angew. Chem., Int. Ed. Engl. 1987,26, 1267. (c) Sax, A. F.; Kalcher, J. J. Comput. Chem. 1989,10, 309. (d) Nagase, S.; Nakano, M. Angew. Chem., Int. Ed. Engl. 1988, 27, 1081. (e) Nagase, S.; Nakano, M. J. Chem. Soc., Chem. Commun. 1988, 1077.
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Nagase, S.1
Kudo, T.2
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84985569543
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See, for example: (a) Nagase, S.; Kudo, T. Organometallics 1987, 6, 2456. (b) Schleyer, P.v.R.; Janoschek, R. Angew. Chem., Int. Ed. Engl. 1987,26, 1267. (c) Sax, A. F.; Kalcher, J. J. Comput. Chem. 1989,10, 309. (d) Nagase, S.; Nakano, M. Angew. Chem., Int. Ed. Engl. 1988, 27, 1081. (e) Nagase, S.; Nakano, M. J. Chem. Soc., Chem. Commun. 1988, 1077.
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Schleyer, P.V.R.1
Janoschek, R.2
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13
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84988098437
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See, for example: (a) Nagase, S.; Kudo, T. Organometallics 1987, 6, 2456. (b) Schleyer, P.v.R.; Janoschek, R. Angew. Chem., Int. Ed. Engl. 1987,26, 1267. (c) Sax, A. F.; Kalcher, J. J. Comput. Chem. 1989,10, 309. (d) Nagase, S.; Nakano, M. Angew. Chem., Int. Ed. Engl. 1988, 27, 1081. (e) Nagase, S.; Nakano, M. J. Chem. Soc., Chem. Commun. 1988, 1077.
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Sax, A.F.1
Kalcher, J.2
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84990137032
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See, for example: (a) Nagase, S.; Kudo, T. Organometallics 1987, 6, 2456. (b) Schleyer, P.v.R.; Janoschek, R. Angew. Chem., Int. Ed. Engl. 1987,26, 1267. (c) Sax, A. F.; Kalcher, J. J. Comput. Chem. 1989,10, 309. (d) Nagase, S.; Nakano, M. Angew. Chem., Int. Ed. Engl. 1988, 27, 1081. (e) Nagase, S.; Nakano, M. J. Chem. Soc., Chem. Commun. 1988, 1077.
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Nagase, S.1
Nakano, M.2
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15
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37049084284
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See, for example: (a) Nagase, S.; Kudo, T. Organometallics 1987, 6, 2456. (b) Schleyer, P.v.R.; Janoschek, R. Angew. Chem., Int. Ed. Engl. 1987,26, 1267. (c) Sax, A. F.; Kalcher, J. J. Comput. Chem. 1989,10, 309. (d) Nagase, S.; Nakano, M. Angew. Chem., Int. Ed. Engl. 1988, 27, 1081. (e) Nagase, S.; Nakano, M. J. Chem. Soc., Chem. Commun. 1988, 1077.
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Nagase, S.1
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84985611060
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17
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33947085285
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(b) Bobrowicz, F. W.; Goddard, W. A., III. Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; Plenum Press: New York, 1977; Vol 3.
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2442617487
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(a) Binkley, J. S.; Pople, J. A.; Hehre, W. J. J. Am. Chem. Soc. 1980, 102, 939.
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Binkley, J.S.1
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20
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33845555195
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(b) Gordon, M. S.; Binkley, J. S.; Pople, J. A.; Pietro, W. J.; Hehre, W. J. J. Am. Chem. Soc. 1982, 104, 2797.
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Pople, J.A.3
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Hehre, W.J.5
-
22
-
-
85033018723
-
-
This wave function is also known as a two-configuration self-consistent field (TCSCF) or a two-electron, two-orbital multiconfigurational SCF ([2e,2o] MCSCF) wave function
-
This wave function is also known as a two-configuration self-consistent field (TCSCF) or a two-electron, two-orbital multiconfigurational SCF ([2e,2o] MCSCF) wave function.
-
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23
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36749113125
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0346496800
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Baldridge, K.K.1
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30
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36849115659
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(a) Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
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Ditchfield, R.1
Hehre, W.J.2
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31
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0347170005
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(a) Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
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Hehre, W.J.1
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Pople, J.A.3
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26844534384
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(b) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650. McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
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33
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0141509423
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(b) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650. McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
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McLean, A.D.1
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34
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33748545144
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(c) Harriharan, P. C.; Pople, J. A. Theoret. Chim. Acta 1972, 28, 213. Fracl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
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Harriharan, P.C.1
Pople, J.A.2
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35
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33645949559
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(c) Harriharan, P. C.; Pople, J. A. Theoret. Chim. Acta 1972, 28, 213. Fracl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
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Gordon, M.S.5
DeFrees, D.J.6
Pople, J.A.7
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36
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36549091139
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(d) Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
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37
-
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85033029412
-
-
The SOCI wave function consists of all configurations arising from single and double electronic excitations from the one-pair GVB wave function
-
The SOCI wave function consists of all configurations arising from single and double electronic excitations from the one-pair GVB wave function.
-
-
-
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40
-
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84986444438
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(c) Pople, J. A.; Binkley, J. S.; Seeger, R. Int. J. Quantum Chem. 1976, S10, 1.
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Pople, J.A.1
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0006244148
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Ragavachari, K.1
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45149135930
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85045822333
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0000489216
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Lam, B.7
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0001968788
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Nguyen, K.A.7
Windus, T.L.8
Elbert, S.T.9
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84893169025
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Koseki, S.7
Matsunaga, N.8
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Su, S.10
Windus, T.L.11
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Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Ragavachari, K.; Binkley, J. S.; Gonzales, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92, Gaussian, Inc., Pittsburgh, PA, 1992.
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Frisch, M.J.1
Trucks, G.W.2
Head-Gordon, M.3
Gill, P.M.W.4
Wong, M.W.5
Foresman, J.B.6
Johnson, B.G.7
Schegel, H.B.8
Robb, M.A.9
Replogle, E.S.10
Gomperts, R.11
Andres, J.L.12
Ragavachari, K.13
Binkley, J.S.14
Gonzales, C.15
Martin, R.L.16
Fox, D.J.17
Defrees, D.J.18
Baker, J.19
Stewart, J.J.P.20
Pople, J.A.21
more..
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52
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0003405827
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University of Lund: Lund, Sweden
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Andersson, K.; Fulscher, M. P.; Lindh, R.; Malmqvist, P.-A.; Olsen, J.; Roos, B. O.; Sadlej, A. J.; Widmark, P.-O. MOLCAS Version 2, User's Guide; University of Lund: Lund, Sweden, 1991.
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MOLCAS Version 2, User's Guide
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Andersson, K.1
Fulscher, M.P.2
Lindh, R.3
Malmqvist, P.-A.4
Olsen, J.5
Roos, B.O.6
Sadlej, A.J.7
Widmark, P.-O.8
-
53
-
-
85033002516
-
-
LB] are presented in ref 2. Complete geometries, harmonic vibrational frequencies, and IR intensities for all structures are available upon request
-
LB] are presented in ref 2. Complete geometries, harmonic vibrational frequencies, and IR intensities for all structures are available upon request.
-
-
-
-
54
-
-
85033000513
-
-
LB]
-
LB].
-
-
-
-
55
-
-
0011775444
-
-
Busch, T.; Esposti, A. D.; Werner, H.-J. J. Chem. phys. 1991, 94, 6708.
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Esposti, A.D.2
Werner, H.-J.3
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