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  Influence of the Active Space on CASSCF Nonadiabatic Dynamics Simulations

Szymczak, J. J., Barbatti, M., & Lischka, H. (2011). Influence of the Active Space on CASSCF Nonadiabatic Dynamics Simulations. International Journal of Quantum Chemistry, 111, 3307-3315. doi:10.1002/qua.22978.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-000F-8CB3-1 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-001A-33DA-B
Genre: Journal Article

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 Creators:
Szymczak, J. J.1, Author
Barbatti, M.2, Author           
Lischka, H.1, Author
Affiliations:
1Szymczak, J. J.; Lischka, H. Univ Vienna, Inst Theoret Chem, A-1090 Vienna, Austria, ou_persistent22              
2Research Group Barbatti, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445594              

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Free keywords: dynamics; excited states; active space; reaction path; conical intersection
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Language(s): eng - English
 Dates: 2011
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: eDoc: 578800
DOI: 10.1002/qua.22978
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Title: International Journal of Quantum Chemistry
  Alternative Title : Int. J. Quantum Chem.
Source Genre: Journal
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Publ. Info: MALDEN : WILEY-BLACKWELL
Pages: - Volume / Issue: 111 Sequence Number: - Start / End Page: 3307 - 3315 Identifier: ISSN: 0020-7608