Journal of computational chemistry
Towards Multireference Equivalents of the HEAT Thermochemical Protocol.
M Coşkun, A Köhn, M Ertürk
Published: 202510.1002/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…
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