6533b7d2fe1ef96bd125f38f
RESEARCH PRODUCT
Analytic CCSD(T) second derivatives
Jürgen GaussJohn F. Stantonsubject
Force constantCyclopropenylidenechemistry.chemical_compoundComputational chemistryChemistryNumerical differentiationGeneral Physics and AstronomyMoleculeThermodynamicsPhysics::Chemical PhysicsPhysical and Theoretical ChemistrySecond derivativedescription
A general-purpose implementation of analytic CCSD(T) second derivatives is presented. Its applicability is demonstrated by calculations of vibration-rotation interaction constants for the astrophysically important molecule cyclopropenylidene (C3H2) in which the required cubic force constants have been determined by numerical differentiation of analytically evaluated second derivatives of the energy.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1997-09-01 | Chemical Physics Letters |