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Walczak, Katarzyna, Friedrich, Joachim, Dolg, Michael (2010) Fully automated incremental evaluation of MP2 and CCSD(T) core, core-valence and valence correlation energies. Chemical Physics, 376. 36-45 doi:10.1016/j.chemphys.2010.07.032

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Reference TypeJournal (article/letter/editorial)
TitleFully automated incremental evaluation of MP2 and CCSD(T) core, core-valence and valence correlation energies
JournalChemical Physics
AuthorsWalczak, KatarzynaAuthor
Friedrich, JoachimAuthor
Dolg, MichaelAuthor
Year2010 (November)Volume376
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2010.07.032Search in ResearchGate
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Mindat Ref. ID5962484Long-form Identifiermindat:1:5:5962484:8
GUID0
Full ReferenceWalczak, Katarzyna, Friedrich, Joachim, Dolg, Michael (2010) Fully automated incremental evaluation of MP2 and CCSD(T) core, core-valence and valence correlation energies. Chemical Physics, 376. 36-45 doi:10.1016/j.chemphys.2010.07.032
Plain TextWalczak, Katarzyna, Friedrich, Joachim, Dolg, Michael (2010) Fully automated incremental evaluation of MP2 and CCSD(T) core, core-valence and valence correlation energies. Chemical Physics, 376. 36-45 doi:10.1016/j.chemphys.2010.07.032
In(n.d.) Chemical Physics Vol. 376. Elsevier BV

See Also

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Friedrich, Joachim, Walczak, Katarzyna, Dolg, Michael (2009) Evaluation of core and core–valence correlation contributions using the incremental scheme. Chemical Physics, 356. 47-53 doi:10.1016/j.chemphys.2008.10.030
Walczak, Katarzyna, Friedrich, Joachim, Dolg, Michael (2009) On the incremental evaluation of BSSE-free interaction energies. Chemical Physics, 365. 38-43 doi:10.1016/j.chemphys.2009.09.018
Friedrich, Joachim, Hanrath, Michael, Dolg, Michael (2007) Fully automated implementation of the incremental scheme: Application to CCSD energies for hydrocarbons and transition metal compounds. The Journal of Chemical Physics, 126 (15). 154110pp. doi:10.1063/1.2721538
Friedrich, Joachim, Hanrath, Michael, Dolg, Michael (2010) Fully Automated Implementation of the Incremental Scheme for Correlation Energies. Zeitschrift für Physikalische Chemie, 224 (3). 513-525 doi:10.1524/zpch.2010.6121
Friedrich, Joachim, Hanrath, Michael, Dolg, Michael (2007) Error analysis of incremental electron correlation calculations and applications to clusters and potential energy surfaces. Chemical Physics, 338. 33-43 doi:10.1016/j.chemphys.2007.07.021
Walczak, Katarzyna, Friedrich, Joachim, Dolg, Michael (2011) On basis set superposition error corrected stabilization energies for large n-body clusters. The Journal of Chemical Physics, 135 (13). 134118pp. doi:10.1063/1.3644961
Friedrich, Joachim, Hanrath, Michael, Dolg, Michael (2008) Using symmetry in the framework of the incremental scheme: Molecular applications. Chemical Physics, 346. 266-274 doi:10.1016/j.chemphys.2008.01.054
Friedrich, Joachim, Tew, David P., Klopper, Wim, Dolg, Michael (2010) Automated incremental scheme for explicitly correlated methods. The Journal of Chemical Physics, 132 (16). 164114pp. doi:10.1063/1.3394017
Friedrich, Joachim, Dolg, Michael (2008) Implementation and performance of a domain-specific basis set incremental approach for correlation energies: Applications to hydrocarbons and a glycine oligomer. The Journal of Chemical Physics, 129 (24). 244105pp. doi:10.1063/1.3043797
Friedrich, Joachim, Hanrath, Michael, Dolg, Michael (2008) Evaluation of Incremental Correlation Energies for Open-Shell Systems: Application to the Intermediates of the 4-Exo Cyclization, Arduengo Carbenes and an Anionic Water Cluster. The Journal of Physical Chemistry A, 112 (37). 8762-8766 doi:10.1021/jp8028006
Dolg, M. (1996) Valence correlation energies from pseudopotential calculations. Chemical Physics Letters, 250. 75-79 doi:10.1016/0009-2614(95)01457-8
 
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