CAS Calculation of the Excited States of the Methylthio Neutral Radical and Its Ions
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DOI: 10.1021/acsomega.0c01883
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… read more here.
Keywords: states methylthio; excited states; methylthio neutral; cas calculation ... See more keywords