-
2
-
-
0001535191
-
-
R. D. Bach, A. L. Owensby, C. Gonzalez, and H. B. Schlegel, J. Am. Chem. Soc. 113, 6001 (1991).
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 6001
-
-
Bach, R.D.1
Owensby, A.L.2
Gonzalez, C.3
Schlegel, H.B.4
-
9
-
-
0002563037
-
-
and references therein
-
J. J. Hillman, D. E. Jennings, W. B. Olson, and A. Goldman, J. Mol. Spectrom. 117, 46 (1986), and references therein.
-
(1986)
J. Mol. Spectrom.
, vol.117
, pp. 46
-
-
Hillman, J.J.1
Jennings, D.E.2
Olson, W.B.3
Goldman, A.4
-
14
-
-
0000393296
-
-
C. M. Roehl, J. T. Snodgrass, C. A. Deakyne, and M. T. Bowers, J. Chem. Phys. 94, 6546 (1991).
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 6546
-
-
Roehl, C.M.1
Snodgrass, J.T.2
Deakyne, C.A.3
Bowers, M.T.4
-
16
-
-
26744432745
-
-
J. Hrušák, H. Friedrichs, H. Schwarz, H. Razafinjanahary, and H. Chermette, J. Phys. Chem. 100, 100 (1996).
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 100
-
-
Hrušák, J.1
Friedrichs, H.2
Schwarz, H.3
Razafinjanahary, H.4
Chermette, H.5
-
18
-
-
5644273184
-
-
M. J. Frisch, K. Raghavaschari, J. Pople, W. J. Bouma, and L. Radom, Chem. Phys. Lett. 75, 323 (1983).
-
(1983)
Chem. Phys. Lett.
, vol.75
, pp. 323
-
-
Frisch, M.J.1
Raghavaschari, K.2
Pople, J.3
Bouma, W.J.4
Radom, L.5
-
23
-
-
0004033856
-
-
Japan Scientific Societies Press, Tokyo
-
K. Kimura, S. Katsumata, Y. Achiba, T. Yamazaki, and S. Iwata, Handbook of Hel Photoelectron Spectra of Fundamental Organic Molecules (Japan Scientific Societies Press, Tokyo, 1981).
-
(1981)
Handbook of Hel Photoelectron Spectra of Fundamental Organic Molecules
-
-
Kimura, K.1
Katsumata, S.2
Achiba, Y.3
Yamazaki, T.4
Iwata, S.5
-
26
-
-
5644303339
-
-
+ was analyzed at the HF level in terms of quadratic force constants. For nonequilibrium OO distances a singularity for the diagonal elements of the hessian matrix related to the asymmetrical OH vibration was found. Similar to our findings, the effect of symmetry breaking was removed at the BD(T) level.
-
(1996)
J. Phys. Chem.
, vol.104
, pp. 7615
-
-
Xie, Y.1
Allen, W.D.2
Yamaguchi, Y.3
Schaefer III, H.F.4
-
34
-
-
0000328284
-
-
A. D. McLean, B. H. Lengsfield III, J. Pacansky, and Y. Ellinger, J. Chem. Phys. 83, 3567 (1985).
-
(1985)
J. Chem. Phys.
, vol.83
, pp. 3567
-
-
McLean, A.D.1
Lengsfield III, B.H.2
Pacansky, J.3
Ellinger, Y.4
-
35
-
-
0001239405
-
-
(a) C. P. Blahous III, B. F. Yates, Y. Xie, and H. F. Schaefer III, J. Chem. Phys. 93, 8105 (1990)
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 8105
-
-
Blahous III, C.P.1
Yates, B.F.2
Xie, Y.3
Schaefer III, H.F.4
-
36
-
-
36449006655
-
-
(b) N. A. Burton, Y. Yamaguchi, I. L. Alberts, and H. F. Schaefer III, J. Chem. Phys. 95, 7466 (1991).
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 7466
-
-
Burton, N.A.1
Yamaguchi, Y.2
Alberts, I.L.3
Schaefer III, H.F.4
-
37
-
-
5644274349
-
-
G. Durand, O. K. Kabbaj, M. B. Lepetit, J. P. Malrieu, and J. Marti, J. Chem. Phys. 96, 2162 (1992).
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 2162
-
-
Durand, G.1
Kabbaj, O.K.2
Lepetit, M.B.3
Malrieu, J.P.4
Marti, J.5
-
42
-
-
5644246614
-
-
unpublished results
-
(b) J. Hrušák (unpublished results).
-
-
-
Hrušák, J.1
-
44
-
-
0004133516
-
-
Gaussian Inc., Pittsburgh
-
M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Forseman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomprets, J. L. Anders, K. Raghavashari, J. S. Binkley, C. Gonzales, R. L. Martin, D. J. Defrees, J. Baker, J. J. P. Steward, and J. A. Pople, GAUSSIAN94, Gaussian Inc., Pittsburgh, 1994.
-
(1994)
Gaussian94
-
-
Frisch, M.J.1
Trucks, G.W.2
Head-Gordon, M.3
Gill, P.M.W.4
Wong, M.W.5
Forseman, J.B.6
Johnson, B.G.7
Schlegel, H.B.8
Robb, M.A.9
Replogle, E.S.10
Gomprets, R.11
Anders, J.L.12
Raghavashari, K.13
Binkley, J.S.14
Gonzales, C.15
Martin, R.L.16
Defrees, D.J.17
Baker, J.18
Steward, J.J.P.19
Pople, J.A.20
more..
-
45
-
-
0005606729
-
-
MOLPRO ab initio programs, H.-J. Werner and P. J. Knowles, with contributions from J. Almlof, R. D. Amos, M. O. J. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, and R. Lindh (1996).
-
(1996)
MOLPRO Ab Initio Programs
-
-
Werner, H.-J.1
Knowles, P.J.2
Almlof, J.3
Amos, R.D.4
Deegan, M.O.J.5
Elbert, S.T.6
Hampel, C.7
Meyer, W.8
Peterson, K.9
Pitzer, R.10
Stone, A.J.11
Taylor, P.R.12
Lindh, R.13
-
47
-
-
14344285226
-
-
Version 1995
-
GAMESS us, QCPE Bull. 10, 52 (1990), Version 1995.
-
(1990)
QCPE Bull.
, vol.10
, pp. 52
-
-
-
49
-
-
5644301405
-
-
note
-
-1) at the CASSCF(3,4) and ROHF levels is due to the failure of the MCSCF to describe the asymmetrical motion due to the limitations of the active space.
-
-
-
-
50
-
-
5644276616
-
-
note
-
2 amu)
-
-
-
-
51
-
-
36549099158
-
-
Y. Yamaguchi, M. Frisch, J. Gaw, H. F. Schaefer III, and J. S. Binkley, J. Chem. Phys. 84, 2262 (1986).
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 2262
-
-
Yamaguchi, Y.1
Frisch, M.2
Gaw, J.3
Schaefer III, H.F.4
Binkley, J.S.5
-
52
-
-
0001392512
-
-
J. Cizek, J. Chem. Phys. 45, 4256 (1966). For recent review on CC methods, see also, R. C. Bartlett, in Modern Electronic Structure Theory edited by D. R. Yarkony, Advanced Series in Physical Chemistry, Vol 2 (World Scientific, Singapore, 1994).
-
(1966)
J. Chem. Phys.
, vol.45
, pp. 4256
-
-
Cizek, J.1
-
53
-
-
0009621298
-
-
Modern Electronic Structure Theory edited by D. R. Yarkony, World Scientific, Singapore
-
J. Cizek, J. Chem. Phys. 45, 4256 (1966). For recent review on CC methods, see also, R. C. Bartlett, in Modern Electronic Structure Theory edited by D. R. Yarkony, Advanced Series in Physical Chemistry, Vol 2 (World Scientific, Singapore, 1994).
-
(1994)
Advanced Series in Physical Chemistry
, vol.2
-
-
Bartlett, R.C.1
-
58
-
-
5644238218
-
-
N. C. Handy, J. A. Pople, M. Head-Gordon, K. Raghavashari, and G. W. Trucks, Chem. Phys. Lett. 164, 4544 (1989).
-
(1989)
Chem. Phys. Lett.
, vol.164
, pp. 4544
-
-
Handy, N.C.1
Pople, J.A.2
Head-Gordon, M.3
Raghavashari, K.4
Trucks, G.W.5
-
59
-
-
0002988985
-
-
W. D. Allen, D. A. Horner, R. L. Dekock, R. B. Remington, and H. F. Schaefer III, Chem. Phys. 133, 11 (1989).
-
(1989)
Chem. Phys.
, vol.133
, pp. 11
-
-
Allen, W.D.1
Horner, D.A.2
Dekock, R.L.3
Remington, R.B.4
Schaefer III, H.F.5
-
61
-
-
84989453439
-
-
N. Goldberg, M. C. Holthausen, J. Hrušák, M. Iraqi, W. Koch, and H. Schwarz, Chemische Berichte 126, 2753 (1993).
-
(1993)
Chemische Berichte
, vol.126
, pp. 2753
-
-
Goldberg, N.1
Holthausen, M.C.2
Hrušák, J.3
Iraqi, M.4
Koch, W.5
Schwarz, H.6
-
63
-
-
5644223592
-
-
note
-
2 amplitudes are.
-
-
-
-
66
-
-
5644231279
-
-
note
-
2 amplitudes without this correction.
-
-
-
-
67
-
-
5644221854
-
-
to be published
-
TMs method has been recently applied by us to explain the failure of the QCISD(T) method for energy profiles of CuH and CuF (J. Hrušák, S. Ten-no, and S. Iwata, J. Chem. Phys. (to be published)], where the orbital relaxation of the copper sd-hybride orbitals causes severe problems in the energy profile.
-
J. Chem. Phys.
-
-
Hrušák, J.1
Ten-no, S.2
Iwata, S.3
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