Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods
An implementation of the projected gradient method for locating the minimum energy crossing point between electronic states of different symmetry/multiplicity within the equation-of-motion coupled-cluster family of methods is reported. The method is applied to characterize the intersections between electronic states in N3+, NO2, and para-benzyne using the excitation energies, ionization potential, and spin-flip variants of the equation-of-motion coupled-cluster methods. The performance of the algorithm is discussed and recommendations for improving the convergence in problematic situations are given. Download this paper (PDF, 240 kB) Related Research |