Journal of Chemical Physics, Vol.103, No.6, 2113-2116, 1995
Ab-Initio Calculation of Nonadiabatic Couplings Using Meld
We present a numerical differentiation technique for the calculation of directional derivatives of electronic wave functions evaluated using a multireference configuration interaction method. The technique has been implemented in the set of programs MELD, and its application is illustrated by calculations of nonadiabatic couplings for the ArH2+ quasimolecule.
Keywords:MOLECULAR-ORBITAL METHODS;ABSOLUTE CROSS-SECTIONS;MATRIX-ELEMENTS;RADIAL COUPLINGS;CI WAVEFUNCTIONS;WAVE-FUNCTIONS;COLLISIONS;TRANSITIONS;ABINITIO;CAPTURE