Methodological keys for accurate
simulations†
Abstract
Photoacids have a stronger propensity to give remains challenging as the lifetime of the photoacid, in its excited state, is too small. The present article establishes several protocols using the latest developments of the PCM-TD-DFT formalism e.g. both the corrected linear response (cLR) and state specific (SS) approaches. Equilibrium (eq) and non-equilibrium (neq) limits of the implicit