Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 13, Issue 9, Pages 4436-4441Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b00634
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Funding
- Heidelberg Graduate School Mathematical and Computational Methods for the Sciences (GSC)
- AMOS program within the Chemical Sciences, Geosciences, and Biosciences Division of the Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy [DE-AC02-76SF00515]
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While the conventional variants of the algebraic-diagrammatic construction (ADC) scheme for the polarization propagator are generally incapable of correctly describing the topology of S-1/S-0 conical intersections (CIs), its corresponding spin-flip (SF) variant of third-order ADC (ADC(3)) is herein demonstrated to successfully reproduce the S-1/S-0 minimum-energy CI (MECI) of twisted formaldininrn (H2C=NH2+). Analytical nuclear excited-state gradients of ADC have been used in combination with the CIOpt program for the optimization of the MECI without the need for nonadiabatic-coupling vectors. For comparison, MS-CASPT2 calculations were performed via conventional CI optimization employing analytical nonadiabatic-coupling vectors. It is shown that SF-ADC(3) yields the correct dimensionality of the CI and overall compares very favorably to the MS-CASPT2 results.
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