Abstract:The complete active
space (CASSCF) and the multiconfiguration second-order
perturbation theory (CASPT2) calculations with 6-311++G(3df,3pd) gauss
basis sets are performed for several electronic states of the methylthio
neutral radical and its cation and anion. Twenty-two electronic states
are optimized in the
C
s
point group. Through the vertical promotion calculations, the absorption
spectral is simulated for the neutral radical. Furthermore, through
the energy comparis… Show more
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