Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies.

@article{Biczysko2010HarmonicAA,
  title={Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies.},
  author={Malgorzata Biczysko and Pawel Panek and Giovanni Scalmani and Julien Bloino and Vincenzo Barone},
  journal={Journal of chemical theory and computation},
  year={2010},
  volume={6 7},
  pages={2115-25}
}
This work aims to provide reliable benchmark data on the accuracy of harmonic and anharmonic vibrational frequencies computed with the B2PLYP double-hybrid density functional method. The exchange-correlation contributions required for the B2PLYP analytical second derivatives are presented here, which allow for the effective calculation of harmonic frequency… CONTINUE READING