The Journal of Chemical Physics · 2010 · 314 citations · 19 references
Natural SciencesCommunicationComputational ChemistryMolecular PhysicsScientific ComputingAb Initio MethodsCluster ChemistryCoupled Cluster TheoryElectron CorrelationAnalytic ApproximationsCoupled Cluster DoublesCoupled Cluster SinglesCoupled-cluster ApproximationCoupled-cluster Calculations
We propose a novel explicitly correlated coupled-cluster singles and doubles method CCSD(F12(*)), which retains the accuracy of CCSD-F12 while the computational costs are only insignificantly larger than those for a conventional CCSD calculation.
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