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Embedding fragment ab initio model potentials in CASSCF/CASPT2 calculations of doped solids: implementation and applications

Author
Swerts, Ben; Chibotaru, Liviu F.; Lindh, Roland; Seijo Loché, Luis Ignaciountranslated; Barandiarán Piedra, Zoilauntranslated; Clima, Sergiu; Pierloot, Kristin; Hendrickx, Marc F.A.
Publisher
American Chemical Society
Date
2008
Citation
Journal of Chemical Theory and Computation 4 (2008): 586-594
ISSN
1549-9618
DOI
10.1021/ct7003148
Editor's Version
http://dx.doi.org/10.1021/ct7003148
Subjects
Química cuántica
URI
http://hdl.handle.net/10486/7368
Rights
Reprinted with permission from (Swerts, B., Chibotaru, L.F., Lindh, R., Seijo, L., Barandiarán, Z., Clima, S., Pierloot, K. and M.F.A. Hendrickx."Embedding fragment ab initio model potentials in CASSCF/CASPT2 calculations of doped solids: implementation and applications." Journal of Chemical Theory and Computation 4 (2008): 586-594). Copyright 2008 American Chemical Society
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Google™ Scholar:Swerts, Ben - Chibotaru, Liviu F. - Lindh, Roland - Seijo Loché, Luis Ignacio - Barandiarán Piedra, Zoila - Clima, Sergiu - Pierloot, Kristin - Hendrickx, Marc F.A.

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