Acceleration of correlation-corrected vibrational self-consistent field calculation times for large polyatomic molecules

Liat Pele, Brina Brauer, R. Benny Gerber*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

38 Scopus citations

Abstract

Acceleration of the correlation-corrected Vibrational self-consistent field (CC-VSCF) method for anharmonic calculations of vibrational states of polyatomic molecules is described. The acceleration assumes pairwise additive interactions between different normal modes, and employs orthogonality of the single-mode vibrational wavefunctions. This greatly reduces the effort in computing correlation effects between different vibrational modes, which is treated by second order perturbation theory in CC-VSCF. The acceleration can improve the scaling of the overall computational effort from N 6 to N 4, where N is the number of vibrational modes. Sample calculation times, using semi-empirical potential surfaces (PM3), are given for a series of glycine peptides. Large computational acceleration, and significant reduction of the scaling of the effort with system size, is found and discussed.

Original languageEnglish
Pages (from-to)69-72
Number of pages4
JournalTheoretical Chemistry Accounts
Volume117
Issue number1
DOIs
StatePublished - Jan 2007

Keywords

  • Correlation-corrected vibrational self-consistent field
  • Normal modes
  • Vibrational anharmonicity
  • Vibrational self-consistent field
  • Vibrational states

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