Complete basis set limit second-order Møller–Plesset calculations for the fcc lattices of neon, argon, krypton, and xenon

2009 ◽  
Vol 131 (24) ◽  
pp. 244508 ◽  
Author(s):  
Andreas Hermann ◽  
Peter Schwerdtfeger
Keyword(s):  
Second Order ◽  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Moller Plesset

Complete basis set limits of local second-order Møller–Plesset perturbation theory

2013 ◽  
Vol 111 (9-11) ◽  
pp. 1178-1189
Author(s):  
Kameron R. Jorgensen ◽  
Vinay V. Ramasesh ◽  
Sonja Hannibal ◽  
Nathan J. DeYonker ◽  
Angela K. Wilson
Keyword(s):  
Perturbation Theory ◽  
Second Order ◽  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Moller Plesset ◽  
Plesset Perturbation Theory

From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations

2011 ◽  
Vol 49 (5) ◽  
pp. 231-236 ◽  
Author(s):  
Teobald Kupka ◽  
Michał Stachów ◽  
Marzena Nieradka ◽  
Jakub Kaminsky ◽  
Tadeusz Pluta ◽  
...  
Keyword(s):  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Nuclear Magnetic

scholarly journals Quantum Calculations to Estimate the Heat of Hydrogenation Theoretically

2020 ◽  
Author(s):  
Ali Amir Khairbek
Keyword(s):  
Unsaturated Hydrocarbon ◽  
Experimental Results ◽  
Basis Set ◽  
Good Linear ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
The Mean ◽  
Experimental Values ◽  
Linear Correlations

Standard enthalpies of hydrogenation of 29 unsaturated hydrocarbon compounds were calculated in the gas phase by CCSD(T) theory with complete basis set cc-pVXZ, where X = DZ, TZ, as well as by complete basis set limit extrapolation. Geometries of reactants and products were optimized at the M06-2X/6-31g(d) level. This M06-2X geometries were used in the CCSD(T)/cc-pVXZ//M06-2X/6-31g(d) and cc-pV(DT)Z extrapolation calculations. (MAD) the mean absolute deviations of the enthalpies of hydrogenation between the calculated and experimental results that range from 8.8 to 3.4 kJ mol−1 based on the Comparison between the calculation at CCSD(T) and experimental results. The MAD value has improved and decreased to 1.5 kJ mol−1 after using complete basis set limit extrapolation. The deviations of the experimental values are located inside the “chemical accuracy” (±1 kcal mol−1 ≈ ±4.2 kJ mol−1) as some results showed. A very good linear correlations between experimental and calculated enthalpies of hydro-genation have been obtained at CCSD(T)/cc-pVTZ//M06-2X/6-31g(d) level and CCSD(T)/cc-pV(DT)Z extrapolation levels (SD =2.11 and 2.12 kJ mol−1, respectively).

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