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We present a state-interaction approach for matrix product state (MPS) wavefunctions in a nonorthogonal molecular orbital basis. Our approach allows us tocalculate for example transition and spin-orbit coupling matrix elementsbetween arbitrary electronic states provided that they share the sameone-electron basis functions and active orbital space, respectively. The keyelement is the transformation of the MPS wave functions of different statesfrom a nonorthogonal to a biorthonormal molecular orbital basis representationexploiting a sequence of non-unitary transformations following a proposal byMalmqvist (Int. J. Quantum Chem. 30, 479 (1986)). This is well-known fortraditional wave-function parametrizations but has not yet been exploited forMPS wave functions.

A nonorthogonal state-interaction approach for matrix product state wave functions