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| - The Use of Multidimensional Franck−Condon Simulations to Assess Model Chemistries: ACase Study on Phenol
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| - Multidimensional Franck−Condon simulations of the dispersed fluorescence spectra of phenol generated withgeometries obtained from the highly correlated post-Hartree−Fock methods CASSCF, MRCI, and SACCIare presented. While the simulations based on CASSCF and MRCI optimized geometries are very similar toeach other and fail to reproduce the experimentally measured intensities faithfully, the simulations obtainedfrom SACCI optimized geometries are very close to the experimental spectra. The code developed for themultidimensional Franck−Condon simulations is described. It is shown that the integral storage problemcommon to the evaluation of multidimensional Franck−Condon integrals can be overcome by saving allquantities needed to disk. This strategy allows the code to run on computers with limited resources and isvery well suited for application to molecules with a very large number of vibrational modes.
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