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Minenkov, Yury, Cavallo, Luigi, Peterson, Kirk A. (2023) Influence of the complete basis set approximation, tight weighted‐core, and diffuse functions on the DLPNO‐CCSD ( T1 ) atomization energies of neutral H,C,O‐compounds. Journal of Computational Chemistry, 44 (5) 687-696 doi:10.1002/jcc.27033

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Reference TypeJournal (article/letter/editorial)
TitleInfluence of the complete basis set approximation, tight weighted‐core, and diffuse functions on the DLPNO‐CCSD ( T1 ) atomization energies of neutral H,C,O‐compounds
JournalJournal of Computational Chemistry
AuthorsMinenkov, YuryAuthor
Cavallo, LuigiAuthor
Peterson, Kirk A.Author
Year2023 (February 15)Volume44
Issue5
PublisherWiley
DOIdoi:10.1002/jcc.27033Search in ResearchGate
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Mindat Ref. ID15673909Long-form Identifiermindat:1:5:15673909:4
GUID0
Full ReferenceMinenkov, Yury, Cavallo, Luigi, Peterson, Kirk A. (2023) Influence of the complete basis set approximation, tight weighted‐core, and diffuse functions on the DLPNO‐CCSD ( T1 ) atomization energies of neutral H,C,O‐compounds. Journal of Computational Chemistry, 44 (5) 687-696 doi:10.1002/jcc.27033
Plain TextMinenkov, Yury, Cavallo, Luigi, Peterson, Kirk A. (2023) Influence of the complete basis set approximation, tight weighted‐core, and diffuse functions on the DLPNO‐CCSD ( T1 ) atomization energies of neutral H,C,O‐compounds. Journal of Computational Chemistry, 44 (5) 687-696 doi:10.1002/jcc.27033
In(2023, February) Journal of Computational Chemistry Vol. 44 (5) Wiley

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Feller, David, Peterson, Kirk A., Grant Hill, J. (2011) On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies. The Journal of Chemical Physics, 135 (4). 44102pp. doi:10.1063/1.3613639
Maity, Bholanath, Minenkov, Yury, Cavallo, Luigi (2019) Evaluation of experimental alkali metal ion–ligand noncovalent bond strengths with DLPNO-CCSD(T) method. The Journal of Chemical Physics, 151 (1). 14301pp. doi:10.1063/1.5099580
Feller, David, Peterson, Kirk A. (2013) An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies. The Journal of Chemical Physics, 139 (8). 84110pp. doi:10.1063/1.4819125
Barnes, Ericka C., Petersson, George A., Feller, David, Peterson, Kirk A. (2008) The CCSD(T) complete basis set limit for Ne revisited. The Journal of Chemical Physics, 129 (19). 194115pp. doi:10.1063/1.3013140
Varandas, A. J. C. (2009) Møller-Plesset perturbation energies and distances for HeC20extrapolated to the complete basis set limit. Journal of Computational Chemistry, 30 (3). 379-388 doi:10.1002/jcc.21063
Alagona, Giuliano, Ghio, Caterina (1990) The effect of diffuse functions on minimal basis set superposition errors for H-bonded dimers. Journal of Computational Chemistry, 11 (8). 930-942 doi:10.1002/jcc.540110805
Maltsev, Maxim A., Aksenova, Svetlana A., Morozov, Igor V., Minenkov, Yury, Osina, Evgenia L. (2023) Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN +. Journal of Computational Chemistry, 44 (12) 1189-1198 doi:10.1002/jcc.27078
Feller, David (2013) Benchmarks of improved complete basis set extrapolation schemes designed for standard CCSD(T) atomization energies. The Journal of Chemical Physics, 138 (7). 74103pp. doi:10.1063/1.4791560
Hill, J. Grant, Peterson, Kirk A., Knizia, Gerald, Werner, Hans-Joachim (2009) Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets. The Journal of Chemical Physics, 131 (19). 194105pp. doi:10.1063/1.3265857
Guo, Yang, Riplinger, Christoph, Becker, Ute, Liakos, Dimitrios G., Minenkov, Yury, Cavallo, Luigi, Neese, Frank (2018) Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]. The Journal of Chemical Physics, 148 (1). 11101pp. doi:10.1063/1.5011798
Ryzhako, Alexander S., Tuma, Anna A., Otlyotov, Arseniy A., Minenkov, Yury (2024) An influence of electronic structure theory method, thermodynamic and implicit solvation corrections on the organic carbonates conformational and binding energies. Journal of Computational Chemistry, 45 (32). doi:10.1002/jcc.27471
 
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