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Volumn 135, Issue 19, 2011, Pages

Basis set convergence of the coupled-cluster correction, P2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; BINDING MOTIF; CBS EXTRAPOLATION; CCSD; COMPLETE BASIS SETS; COUPLED CLUSTERS; HYDROGEN BONDINGS; INTERACTION ENERGIES; MEAN ABSOLUTE DEVIATIONS; NON-COVALENT INTERACTION; SECOND ORDER PERTURBATION THEORY; TEST SETS; TURNING POINTS;

EID: 81855213189     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3659142     Document Type: Article
Times cited : (330)

References (55)
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    • See supplementary material at E-JCPSA6-135-039142 for Figures S1-S2 showing the basis set convergence of counterpoise-corrected and uncorrected values of MP2CCSD(T) for the ethene dimer and water dimer, respectively; for Table S1 containing a comparison of MP2CCSD(T) corrections using various polarized double- basis sets versus benchmark values; and for Tables S2-S9 detailing the reference energies of the NBC10A database. Text files with revised benchmark interaction energies for the S22B, NBC10A, HBC6A, and HSG-A databases are also available along with Cartesian coordinates for all test set members.
    • See supplementary material at http://dx.doi.org/10.1063/1.3659142 E-JCPSA6-135-039142 for Figures S1-S2 showing the basis set convergence of counterpoise-corrected and uncorrected values of MP2CCSD(T) for the ethene dimer and water dimer, respectively; for Table S1 containing a comparison of MP2CCSD(T) corrections using various polarized double- basis sets versus benchmark values; and for Tables S2-S9 detailing the reference energies of the NBC10A database. Text files with revised benchmark interaction energies for the S22B, NBC10A, HBC6A, and HSG-A databases are also available along with Cartesian coordinates for all test set members.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.