Rototranslational sum rules for static and dynamic polarisabilities

Olivier Quinet, Benoît Champagne, Paolo Lazzeretti

Research output: Contribution to journalArticlepeer-review

Abstract

Sum rules providing conditions for invariance of static and frequency-dependent molecular electric polarisabilities and hyperpolarisabilities in translations and rotations of the coordinate system are discussed. It is shown that these sum rules can be used to check the correctness of a computer code for analytical geometric derivatives of response properties and for the ab initio prediction of absorption and scattering intensities in vibrational spectroscopies. Numerical tests have been carried out for a set of small molecules.

Original languageEnglish
Pages (from-to)131-139
Number of pages9
JournalComputer physics communications
Volume173
Issue number3
DOIs
Publication statusPublished - 15 Dec 2005

Keywords

  • Analytic geometrical derivatives
  • Invariance conditions
  • Polarisabilities and hyperpolarisabilities
  • Quantum mechanical sum rules

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