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 0.001–10cm−1.
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