Search results for "Dissociation energies"

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Assessment for the mean value total dressing method: Comparison with coupled cluster including triples methods for BF, NO+, CN+, C2, BeO, NH3, CH2, H…

1997

Limited previous experience with the mean value total dressing (MVTD) method had shown that MVTD energies for closed shell systems are generally better than CCSD(T) ones compared to FCI. The method, previously published as total dressing 2′(td-2′), is based on the single reference intermediate Hamiltonian theory. It is not a CC method but deals in a great part with the same physical effects that CC methods that incorporate amplitudes of triples such as CCSDT or its CCSDT-1n approaches. A number of test calculations comparing to diverse CC methods, as well as FCI and experiment when available, have been performed. The tests concern equilibrium energies in NH3 and CH2, equilibrium energies an…

Carbon compoundsGeneral Physics and AstronomyBoron compounds ; Nitrogen compounds ; Water ; Ammonia ; Ozone ; Organic compounds ; Carbon compounds ; Beryllium compounds ; Hydrogen compounds ; Silicon compounds ; Lithium ; Lithium compounds ; Carbon ; Neon compounds ; Coupled cluster calculations ; Dissociation ; Dissociation energies ; Positive ionsLithiumDissociation (chemistry)Nitrogen compoundsIonDissociation energiesOzoneCoupled cluster calculationsAmmoniaBeryllium compoundsOrganic compoundsMoleculeSilicon compoundsPhysical and Theoretical Chemistry:FÍSICA::Química física [UNESCO]Open shellChemistryNeon compoundsMean valueWaterLithium compoundsHydrogen compoundsDiatomic moleculeCarbonUNESCO::FÍSICA::Química físicaCoupled clusterAmplitudeBoron compoundsPositive ionsAtomic physicsDissociation
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