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Manuscript in preparation
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Manuscript in preparation.
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16
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GAUSSIAN 94, Revision D.4, 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, Pennsylvania, 1995.
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more..
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17
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85037505887
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Original computer program, courtesy of P. M. Felker, UCLA
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Original computer program, courtesy of P. M. Felker, UCLA.
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18
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0003474751
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20
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85037518399
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note
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Over two million spectra have been calculated and processed for this search and fit procedure, taking about ten weeks on a cluster of R6000 workstations with up to fifteen machines working simultaneously.
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-
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21
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85037514902
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note
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The alignment of the normalized transition dipole moment is represented by four parameters; two angles are used for each electronic state.
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-
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22
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85037511595
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note
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2/v, where v is the number of degrees of freedom given by the number of data points minus the number of parameters to be determined from the data points.
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23
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85037492328
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note
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min = 2%.
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25
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85037517075
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note
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2 group with the aromatic ring is modulated by the wagging angle. For pCHA the interaction between the phenyl and the cyclohexyl ring is negligible and thus a model calculation without optimization is justified for these inter-ring coordinates.
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27
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0001917078
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