scholarly journals Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved

2016 ◽  
Vol 18 (31) ◽  
pp. 21145-21161 ◽  
Author(s):  
Stig Rune Jensen ◽  
Tor Flå ◽  
Dan Jonsson ◽  
Rune Sørland Monstad ◽  
Kenneth Ruud ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Plane Waves ◽  
Basis Set ◽  
Basis Sets ◽  
Attractive Alternative ◽  
Gaussian Type ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit

Multiwavelets are emerging as an attractive alternative to traditional basis sets such as Gaussian-type orbitals and plane waves.

scholarly journals Accurate global potential energy surface for the ground state of CH2+ by extrapolation to the complete basis set limit

RSC Advances ◽  
2018 ◽  
Vol 8 (25) ◽  
pp. 13635-13642 ◽  
Author(s):  
Lu Guo ◽  
Hongyu Ma ◽  
Lulu Zhang ◽  
Yuzhi Song ◽  
Yongqing Li
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ground State ◽  
Energy Surface ◽  
Correlation Energy ◽  
Basis Set ◽  
Basis Sets ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit

A full three-dimensional global potential energy surface is reported for the ground state of CH2+ by fitting accurate multireference configuration interaction energies calculated using aug-cc-pVQZ and aug-cc-pV5Z basis sets with extrapolation of the electron correlation energy to the complete basis set limit.

scholarly journals Extrapolation of Atomic Natural Orbitals of basis set to complete basis set limit

2017 ◽  
Vol 10 (2) ◽  
pp. 159-164
Author(s):  
Jaroslav Granatier
Keyword(s):  
Electron Correlation ◽  
Quantitative Agreement ◽  
Basis Set ◽  
Basis Sets ◽  
Natural Orbitals ◽  
Benchmark Data ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Atomic Natural Orbitals

AbstractRelativistic Atomic Natural Orbitals (ANO-RCC) are extrapolated to the complete basis set limit. ANO-RCC-VXZP (X = D, T, Q) basis sets were extrapolated using standard extrapolation techniques. Five noncovalent complexes, characterized by hydrogen, dispersion and halogen interactions, were chosen. Accurate description of the studied complexes is allowed only after the inclusion of electron correlation and large basis sets which have to include polarization and diffuse functions. Results are in quantitative agreement with the benchmark data obtained by standard aug-cc-pVXZ-DK (X = D, T, Q) basis sets considering chemical accuracy of ±1 kcal/mol.

Group IIIa Hydrides XH2 and XH2- (X = B, Al, Ga): Electron Affinities and Singlet-Triplet Splittings Revisited

2003 ◽  
Vol 68 (1) ◽  
pp. 75-88 ◽  
Author(s):  
Ivan Černušák ◽  
Alena Zavažanová ◽  
Juraj Raab ◽  
Pavel Neogrády
Keyword(s):  
Ground State ◽  
Basis Set ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Electron Affinities ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Order Of Magnitude ◽  
Complete Basis Set Limit ◽  
Cluster Methods

Geometries, electron affinities (EA) and singlet-triplet (S-T) splittings of XH2/XH2- molecules (X = B, Al, Ga) are calculated by coupled-cluster methods, using the sequence of basis sets. The EA values and S-T splittings for aluminium and gallium dihydrides are an order of magnitude larger (in absolute values) than those for boron. For boron and aluminium dihydrides, two types of extrapolations towards complete basis set limit are applied, leading to EA = 0.24 eV, ST = -0.01 eV (BH2), and EA = 1.10 eV, ST = -0.62 eV. The best calculated values for gallium dihydrides are EA = 1.13 eV and ST = -0.74 eV. All three S-T splittings favour singlet as the ground state, although the S-T splittings of BH2- is exceptionally small. In addition, vertical electron affinities and vertical electron detachments are reported for these molecules.

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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