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  The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S1/S0 Conical Intersections

Lefrancois, D., Tuna, D., Martínez, T. J., & Dreuw, A. (2017). The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S1/S0 Conical Intersections. Journal of Chemical Theory and Computation, 13(9), 4436-4441. doi:10.1021/acs.jctc.7b00634.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-002E-0AE4-8 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-002E-0AE5-6
Genre: Journal Article

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Lefrancois, Daniel1, Author
Tuna, Deniz2, Author           
Martínez, Todd J.3, 4, Author
Dreuw, Andreas1, Author
Affiliations:
1Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany, ou_persistent22              
2Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
3Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States, ou_persistent22              
4SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States, ou_persistent22              

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 Abstract: While the conventional variants of the algebraic-diagrammatic construction (ADC) scheme for the polarization propagator are generally incapable of correctly describing the topology of S1/S0 conical intersections (CIs), its corresponding spin-flip (SF) variant of third-order ADC (ADC(3)) is herein demonstrated to successfully reproduce the S1/S0 minimum-energy CI (MECI) of twisted formaldinium (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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Language(s): eng - English
 Dates: 2017-06-202017-07-252017-09-12
 Publication Status: Issued
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.7b00634
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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 13 (9) Sequence Number: - Start / End Page: 4436 - 4441 Identifier: Other: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832