Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method

Henryk A. Witek, Keiji Morokuma*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

69 Scopus citations

Abstract

We present a detailed study of harmonic vibrational frequencies obtained with the self-consistent charge density functional tight-binding (SCC-DFTB) method. Our testing set comprises 66 molecules and 1304 distinct vibrational modes. Harmonic vibrational frequencies are computed using an efficient analytical algorithm developed and coded by the authors. The obtained results are compared to experiment and to other theoretical findings. Scaling factor for the SCC-DFTB method, determined by minimization of mean absolute deviation of scaled frequencies, is found to be 0.9933. The accuracy of the scaled SCC-DFTB frequencies is noticeably better than for other semiempirical methods (including standard DFTB method) and approximately twice worse than for other well established scaled ab initio quantum chemistry methods (e.g., HF, BLYP, B3LYP). Mean absolute deviation for the scaled SCC-DFTB frequencies is 56 cm -1, while standard deviation is 82 cm -1, and maximal absolute deviation is as large as 529 cm -1. Using SCC-DFTB allows for substantial time savings; computational time is reduced from hours to seconds when compared to standard ab initio techniques.

Original languageEnglish
Pages (from-to)1858-1864
Number of pages7
JournalJournal of Computational Chemistry
Volume25
Issue number15
DOIs
StatePublished - 30 Nov 2004

Keywords

  • Self-consistent charge density-functional tight-binding method
  • Vibrational frequencies

Fingerprint Dive into the research topics of 'Systematic study of vibrational frequencies calculated with the self-consistent charge density functional tight-binding method'. Together they form a unique fingerprint.

Cite this