TY - JOUR
T1 - Simple Models for Difficult Electronic Excitations
AU - Barca, Giuseppe M.J.
AU - Gilbert, Andrew T.B.
AU - Gill, Peter M.W.
N1 - Publisher Copyright:
© 2018 American Chemical Society.
PY - 2018/3/13
Y1 - 2018/3/13
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85043984987&partnerID=8YFLogxK
U2 - 10.1021/acs.jctc.7b00994
DO - 10.1021/acs.jctc.7b00994
M3 - Article
SN - 1549-9618
VL - 14
SP - 1501
EP - 1509
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 3
ER -