Publication | Closed Access

Analytic energy derivatives for the equation-of-motion coupled-cluster method: Algebraic expressions, implementation and application to theS 1 state of HFCO

Numerical AnalysisCluster ScienceNumerical ComputationEngineeringPhysicsSemi-implicit MethodNumerical SimulationEnergy MinimizationComputational ChemistryComputational MechanicsAlgebraic ExpressionsEquation-of-motion Coupled-cluster MethodAnalytic Energy DerivativesNumerical Method For Partial Differential Equation