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We employ a generalized variational principle to improve the stability,reliability, and precision of fully excited-state-specific complete activespace self-consistent field theory. Compared to previous approaches thatsimilarly seek to tailor this ansatz's orbitals and configuration interactionexpansion for an individual excited state, we find the present approach to bemore resistant to root flipping and better at achieving tight convergence to anenergy stationary point. Unlike state-averaging, this approach allows orbitalshapes to be optimal for individual excited states, which is especiallyimportant for charge transfer states and some doubly excited states. Wedemonstrate the convergence and state-targeting abilities of this method inLiH, ozone, and MgO, showing in the latter that it is capable of finding threeexcited state energy stationary points that no previous method has been able tolocate.

Applying generalized variational principles to excited-state-specific complete active space self-consistent field theory