Title : Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations.

Pub. Date : 2015 Sep 14

PMID : 26374005






3 Functional Relationships(s)
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1 It is found that MP2 values for the methane binding energies and the cohesive energies of the water clusters without methane are in close agreement with the QMC benchmarks, but the agreement is aided by partial cancelation between 2-body and beyond-2-body errors of MP2. Methane tryptase pseudogene 1 Homo sapiens
2 It is found that MP2 values for the methane binding energies and the cohesive energies of the water clusters without methane are in close agreement with the QMC benchmarks, but the agreement is aided by partial cancelation between 2-body and beyond-2-body errors of MP2. Methane tryptase pseudogene 1 Homo sapiens
3 The embedding approach allows MP2 to be applied without loss of accuracy to the methane hydrate crystal, and it is shown that the resulting methane binding energy and the cohesive energy of the water lattice agree almost exactly with recently reported QMC values. Methane tryptase pseudogene 1 Homo sapiens