Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods

E. Epifanovsky and A. I. Krylov
Mol. Phys. 105, 2515 – 2525 (2007)

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.

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