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RESEARCH PRODUCT
Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F2O
Walter ThielJohn F. StantonJürgen GaussJürgen Breidungsubject
Coupled clusterHydrogen compoundsChemistryQuartic functionQuantum mechanicsAnharmonicityPhysics::Atomic and Molecular ClustersFinite difference methodFinite differenceGeneral Physics and AstronomyPhysical and Theoretical ChemistryPerturbation theorySecond derivativedescription
The recent implementation of analytic second derivatives for CCSD(T) (coupled cluster theory with single and double excitations augmented by a perturbational treatment of connected triple excitations) has been combined with a numerical finite difference procedure to calculate cubic and semidiagonal quartic force fields. Computational details of this approach are outlined. Applications are reported for HOF and F2O. The CCSD(T) results are in excellent agreement with experiment and represent a substantial improvement over the results obtained from MP2 (Mo/ller–Plesset second-order perturbation theory).
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1999-02-22 | The Journal of Chemical Physics |