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A comparative study of the performance of some density functionals for vibronic spectra

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Abstract

Computed vibronic spectra of four molecules, tetracene, octatetraene, anthracene and pyrene are compared to the experimental spectra with a view to determine the functional that can give the best description. Using a statistical analysis, it is found that M06-2X is best suited for reproducing the 0-0 transition energy while PBE0 and M06 are the best suited functionals for predicting the vibrational frequencies. All the functionals perform equally well in predicting the intensities of vibronic transitions.

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Acknowledgements

Ch. Sridhar Reddy Acknowledges gratefully a sustaining fellowship from UGC and DST (JC Bose fellowship). Financial support from DST (PURSE, HPCF, FIST and IYC programs) and UGC (UPE and CAS pograms) is gratefully acknowledged.

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Authors and Affiliations

  1. School of Chemistry, University of Hyderabad, Hyderabad, Telangana, 500 046, India

    Ch Sridhar Reddy & M Durga Prasad

  2. Department of Chemistry, Rajiv Gandhi University of Knowledge and Technologies, Basar, Telangana, 504 107, India

    Ch Sridhar Reddy

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  1. Ch Sridhar Reddy
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  2. M Durga Prasad
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Correspondence to M Durga Prasad.

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Dedicated to the memory of the late Professor Charusita Chakravarty.

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Reddy, C.S., Prasad, M.D. A comparative study of the performance of some density functionals for vibronic spectra. J Chem Sci 129, 953–961 (2017). https://doi.org/10.1007/s12039-017-1309-z

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  • DOI: https://doi.org/10.1007/s12039-017-1309-z

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