Simple Models for Difficult Electronic Excitations
We present a single-determinant approach to three challenging topics in the chemistry of excited states: double excitations, charge-transfer states, and conical intersections. The results are obtained by using the Initial Maximum Overlap Method (IMOM) which is a modified version of the Maximum Overlap Method (MOM). The new algorithm converges better than the original, especially for these difficult problems. By considering several case studies, we show that a single-determinant framework...[Show more]
|Collections||ANU Research Publications|
|Source:||Journal of Chemical Theory and Computation (JCTC)|
|01_Barca_Simple_Models_for_Difficult_2018.pdf||1.2 MB||Adobe PDF||Request a copy|
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