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5
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0000184450
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-
M. J. Weida, J. M. Sperhac, D. J. Nesbitt, and J. M Hutson, J. Chem. Phys. 101, 8351 (1994).
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 8351
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-
Weida, M.J.1
Sperhac, J.M.2
Nesbitt, D.J.3
Hutson, J.M.4
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8
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0001718517
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F.-M. Tao, S. Drucker, R. C. Cohen, and W. Klemperer, J. Chem. Phys. 101, 8680 (1994).
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 8680
-
-
Tao, F.-M.1
Drucker, S.2
Cohen, R.C.3
Klemperer, W.4
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15
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85034554704
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note
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Benchmark calculations performed in our lab using bond functions show a factor of 5-10 savings in CPU time over using Dunning's augmented correlation consistent basis sets (aug-cc-pVnZ) without bond functions to achieve a similar level of result.
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18
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0010922186
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Gaussian, Inc., Pittsburgh PA
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Gaussian 94, Revision D. 3, 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.
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(1995)
Gaussian 94, Revision D. 3
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-
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..
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19
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0003474751
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Cambridge University Press, New York, Chap. 3
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Modified from W.H. Press, B.P. Flannery, S.A. Teukolsky, and W. T. Vetterling, Numerical Recipes: The Art of Scientific Computing (Cambridge University Press, New York, 1986), Chap. 3.
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(1986)
Numerical Recipes: The Art of Scientific Computing
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Press, W.H.1
Flannery, B.P.2
Teukolsky, S.A.3
Vetterling, W.T.4
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21
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36449008220
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R. C. Cohen and R. J. Saykally, J. Chem. Phys. 95, 7891 (1990); 98, 6007 (1993).
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(1993)
J. Chem. Phys.
, vol.98
, pp. 6007
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22
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85034529147
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note
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A direct product basis set of 33 radial and 30 angular functions is used.
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23
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0003402307
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distributed by Collaborative Computational Project No. 6 of the Science and Engineering Research Council (UK)
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J. M. Hutson, BOUND computer code, version 5 (1993), distributed by Collaborative Computational Project No. 6 of the Science and Engineering Research Council (UK).
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(1993)
BOUND Computer Code, Version 5
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Hutson, J.M.1
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24
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85034529135
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note
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4 extrapolation.
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30
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85034535952
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note
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The scaling is accomplished by multiplying the total potential energy output from the cubic spline interpolation routine by a factor of 1.1. This lowers the potential for all areas with negative potential energy while raising the potential for all areas with positive potential energy. One outcome of this method of scaling is that the force constants, which are the second derivatives of the potential with respect to each coordinate, are increased by the same factor used to scale the potential.
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31
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85034530980
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note
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Scaling the potential to be 20% deeper reduces the centrifugal distortion constants to well below the measured values.
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32
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85034560109
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note
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The fractional deviation in rotational constants between experimental values and computed values is reduced from 1.43% for the scaled potential to 0.28% for the scaled potential, with a 0.05 Å shift inward of the whole potential.
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