Improving "Silver-Standard" Benchmark Interaction Energies with Bond Functions.
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DOI: 10.1021/acs.jctc.8b00204
Abstract: We investigate the effect of adding midbond basis functions on the performance of various conventional and explicitly correlated (F12) estimates of complete basis set limit coupled-cluster (CCSD(T)/CBS) noncovalent interaction energies. In particular, we search for… read more here.
Keywords: silver standard; bond functions; basis; ccsd ... See more keywords