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Ph.D. Thesis. University of Georgia, Athens, GA
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(1996)
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Sherrill, C.D.1
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70
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85033886791
-
-
note
-
2 required 205 936 CSFs.
-
-
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71
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36749108303
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Schaefer, H.F.6
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, vol.85
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Rice, J.E.1
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Lee, T.J.4
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Chem. Phys.
, vol.72
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Osamura, Y.1
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78
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, vol.103
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Osamura, Y.1
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79
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, vol.78
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Yamaguchi, Y.1
Osamura, Y.2
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-
81
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85033896609
-
-
INTDER95 is a general program developed by Wesley D. Allen and co-workers which performs various vibrational analyses and higher-order nonlinear transformations among force field representations
-
INTDER95 is a general program developed by Wesley D. Allen and co-workers which performs various vibrational analyses and higher-order nonlinear transformations among force field representations.
-
-
-
-
84
-
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0001136801
-
-
K. N. Rao and C. W. Matthews, Eds Academic Press, New York
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b) Mills I. M. in: Molecular Spectroscope: Modern Research (K. N. Rao and C. W. Matthews, Eds). Vol. 1, p. 115. Academic Press, New York 1972;
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(1972)
Molecular Spectroscope: Modern Research
, vol.1
, pp. 115
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Mills, I.M.1
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86
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0002199283
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Durig J. R., Ed., Elsevier, Amsterdam
-
d) Watson J. K. G. in: Vibrational Spectra and Structure (Durig J. R., Ed.), Vol. 6, p. 1. Elsevier, Amsterdam 1977;
-
(1977)
Vibrational Spectra and Structure
, vol.6
, pp. 1
-
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Watson, J.K.G.1
-
88
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0000761742
-
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Clabo D. A., Jr., Allen W. D., Remington R. B., Yamaguchi Y., Schaefer H. F.: Chem. Phys. 1988, 123, 187.
-
(1988)
Chem. Phys.
, vol.123
, pp. 187
-
-
Clabo D.A., Jr.1
Allen, W.D.2
Remington, R.B.3
Yamaguchi, Y.4
Schaefer, H.F.5
-
89
-
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0000127360
-
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Allen W. D., Yamaguchi Y., Császár A. G., Clabo D. A., Jr., Remington R. B., Schaefer H. F.: Chem. Phys. 1990, 145, 427.
-
(1990)
Chem. Phys.
, vol.145
, pp. 427
-
-
Allen, W.D.1
Yamaguchi, Y.2
Császár, A.G.3
Clabo D.A., Jr.4
Remington, R.B.5
Schaefer, H.F.6
-
90
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85033879030
-
-
PSI 2.0.8 PSITECH, Inc., Watkinsville, GA 30677, U.S.A. This program is generally available for a handling fee of S 100
-
Janssen C. L., Seidl E. T., Scuseria G. E., Hamilton T. P., Yamaguchi Y., Remington R. B., Xie Y., Vacek G., Sherrill C. D., Crawford T. D., Fermann J. T., Allen W. D., Brooks B. R., Fitzgerald G. B., Fox D. J., Gaw, J. F., Handy N. C., Laidig W. D., Lee T. J., Pitzer R. M., Rice J. E., Saxe P., Scheiner A. C., Schaefer H. F.: PSI 2.0.8. PSITECH, Inc., Watkinsville, GA 30677, U.S.A. 1995. This program is generally available for a handling fee of S 100.
-
(1995)
-
-
Janssen, C.L.1
Seidl, E.T.2
Scuseria, G.E.3
Hamilton, T.P.4
Yamaguchi, Y.5
Remington, R.B.6
Xie, Y.7
Vacek, G.8
Sherrill, C.D.9
Crawford, T.D.10
Fermann, J.T.11
Allen, W.D.12
Brooks, B.R.13
Fitzgerald, G.B.14
Fox, D.J.15
Gaw, J.F.16
Handy, N.C.17
Laidig, W.D.18
Lee, T.J.19
Pitzer, R.M.20
Rice, J.E.21
Saxe, P.22
Scheiner, A.C.23
Schaefer, H.F.24
more..
-
91
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0003248694
-
-
The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jøgensen and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor
-
Stanton J. F., Gauss J., Lauderdale W. J., Watts J. D., Bartlett R. J.: ACES II. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jøgensen and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.
-
ACES II
-
-
Stanton, J.F.1
Gauss, J.2
Lauderdale, W.J.3
Watts, J.D.4
Bartlett, R.J.5
-
93
-
-
0000062491
-
-
a) Besler B. H., Scuseria G. E., Scheiner A. C., Schaefer H. F.: J. Chem. Phys. 1988, 89, 360;
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 360
-
-
Besler, B.H.1
Scuseria, G.E.2
Scheiner, A.C.3
Schaefer, H.F.4
-
94
-
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4043165690
-
-
b) Thomas J. R., DeLeeuw B. J., Vacek G., Schaefer H. F.: J. Chem. Phys. 1993, 98, 1336;
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1336
-
-
Thomas, J.R.1
DeLeeuw, B.J.2
Vacek, G.3
Schaefer, H.F.4
-
95
-
-
33847599187
-
-
c) Thomas J. R. DeLeeuw B. J., Vacek G., Crawford T. D., Yamaguchi Y., Schaefer H. F.: J. Chem. Phys. 1993, 99, 403.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 403
-
-
Thomas, J.R.1
DeLeeuw, B.J.2
Vacek, G.3
Crawford, T.D.4
Yamaguchi, Y.5
Schaefer, H.F.6
-
101
-
-
85033871998
-
-
1 anharmonic data may be obtained at http://zopyros.ccqc.uga.edu/Newpgs/supp_mat.html. Also contained therein are the quartic force fields and anharmonic constants of the first three electronic states evaluated at their full CI equilibrium geometries with all correlated methods
-
1 anharmonic data may be obtained at http://zopyros.ccqc.uga.edu/Newpgs/supp_mat.html. Also contained therein are the quartic force fields and anharmonic constants of the first three electronic states evaluated at their full CI equilibrium geometries with all correlated methods.
-
-
-
-
103
-
-
0020843873
-
-
Pulay P., Fogarasi G., Pongor G., Boggs J. E., Vargha A.: J. Am. Chem. Soc. 1983, 105, 7037.
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J. Am. Chem. Soc.
, vol.105
, pp. 7037
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Pulay, P.1
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Vargha, A.5
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106
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0002049021
-
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K. N. Rao, Ed., Academic Press. New York
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Aliev M. R., Watson J. K. G. in: Molecular Spectroscopy: Modern Research (K. N. Rao, Ed.), Vol. 3, p. 1. Academic Press. New York 1985.
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Molecular Spectroscopy: Modern Research
, vol.3
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Aliev, M.R.1
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107
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0002765085
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J. Laane. M. Dakkouri, B. van der Veken and H. Oberhammer, Eds, Kluwer, Dordrecht
-
Allen W. D., East A. L. L., Császár A. G. in: Structures and Conformations of Non-Rigid Molecules (J. Laane. M. Dakkouri, B. van der Veken and H. Oberhammer, Eds), p. 343. Kluwer, Dordrecht 1993.
-
(1993)
Structures and Conformations of Non-rigid Molecules
, pp. 343
-
-
Allen, W.D.1
East, A.L.L.2
Császár, A.G.3
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