Towards Multireference Equivalents of the HEAT Thermochemical Protocol
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DOI: 10.1002/jcc.70286
Abstract: This study systematically evaluates the performance of internally contracted multireference coupled cluster (icMRCC) wave functions constructed using a full‐valence complete active space reference as an alternative electronic structure method within the high‐accuracy extrapolated ab initio… read more here.
Keywords: heat thermochemical; multireference equivalents; towards multireference; protocol ... See more keywords