Positronic molecule calculations using Monte Carlo Configuration Interaction

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Abstract

Abstract We modify the Monte Carlo configuration interaction procedure to model atoms and molecules combined with a positron. We test this method with standard quantum chemistry basis sets on a number of positronic systems and compare results with the literature and full configuration interaction when appropriate. We consider positronium hydride, positronium hydroxide, lithium positride and a positron interacting with lithium, magnesium or lithium hydride. We demonstrate that we can capture much of the full configuration interaction results, but often require less than 10% of the configurations of these multireference wavefunctions. The effect of the number of frozen orbitals is also discussed.
Original languageEnglish
Pages (from-to)106-111
Number of pages6
JournalChemical Physics Letters
Volume645
Early online date17 Dec 2015
DOIs
Publication statusPublished - Feb 2016

Keywords

  • Positrons
  • Quantum Chemistry
  • Monte Carlo Configuration Interaction

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