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Simple Models for Difficult Electronic Excitations
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DOI：10.1021/acs.jctc.7b00994.png)
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Abstract
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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 provides a simple and accurate alternative for modeling excited states in cases where other low-cost methods, such as CIS and TD-DFT, either perform poorly or fail completely.
Keywords:
DENSITY-FUNCTIONAL THEORY
2ND-ORDER PERTURBATION-THEORY
SYMMETRY-ADAPTED-CLUSTER
TRANSFER EXCITED-STATES
LYING SINGLET-STATES
KOHN-SHAM ORBITALS
AB-INITIO
WAVE-FUNCTION
CONFIGURATION-INTERACTION
CONICAL INTERSECTIONS
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