• Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory 

      Jagau, TC; Gauss, J; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2013)
      The general theory required for the calculation of analytic third energy derivatives at the coupled-cluster level of theory is presented and connected to preceding special formulations for hyperpolarizabilities and polarizability gradients. Based on our theory, we have implemented a scheme for calculating the dipole Hessian matrix in a fully analytical manner within the coupled-cluster singles and ...