Large scale exact quantum dynamics calculations: Ten thousand quantum states of acetonitrile

Thomas Halverson, Bill Poirier

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

'Exact' quantum dynamics (EQD) calculations of the vibrational spectrum of acetonitrile (CH3CN) are performed, using two different methods: (1) phase-space-truncated momentum-symmetrized Gaussian basis and (2) correlated truncated harmonic oscillator basis. In both cases, a simple classical phase space picture is used to optimize the selection of individual basis functions - leading to drastic reductions in basis size, in comparison with existing methods. Massive parallelization is also employed. Together, these tools - implemented into a single, easy-to-use computer code - enable a calculation of tens of thousands of vibrational states of CH3CN to an accuracy of 0.001-10 cm-1.

Original languageEnglish
Pages (from-to)37-42
Number of pages6
JournalChemical Physics Letters
Volume624
DOIs
StatePublished - Mar 16 2015

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