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Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2011, Volume 7, Issue 3, pp. 761 - 777
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2008, Volume 4, Issue 5, pp. 719 - 727
The previously proposed polarization consistent basis sets, optimized for density functional calculations, are evaluated for calculating nuclear magnetic... 
Quantum Electronic Structure | ORBITAL METHODS | CORRELATED MOLECULAR CALCULATIONS | ELECTRIC PROPERTIES | CONSISTENT BASIS-SETS | NMR CHEMICAL-SHIFTS | SPIN COUPLING-CONSTANTS | AB-INITIO | ZETA-VALENCE QUALITY | CHEMISTRY, MULTIDISCIPLINARY | GAUSSIAN-BASIS SETS | POLARIZED BASIS-SETS
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 12/2016, Volume 145, Issue 22, p. 224104
The convergence of a recently proposed coupled cluster (CC) family of perturbation series [J. J. Eriksen et al., J. Chem. Phys. 140, 064108 (2014)], in which... 
FULL CCSDT MODEL | DIVERGENT BEHAVIOR | NEON | SERIES | CORRELATED MOLECULAR CALCULATIONS | EXPANSION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SYSTEMS | ENERGIES | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE | Perturbation theory | Clusters | Variations | Configuration interaction | Convergence | Physics - Chemical Physics
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 04/2019, Volume 150, Issue 13, p. 134111
The theoretical foundation has been developed for establishing whether cluster perturbation (CP) series for the energy, molecular properties, and excitation... 
SPACE | NEON | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | DIVERGENCE | PLESSET | Perturbation theory | Properties (attributes) | Singularities | Perturbation methods | Clusters | Excitation | Convergence
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2013, Volume 139, Issue 8, p. 084112
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2010, Volume 6, Issue 5, pp. 1580 - 1589
Convergence patterns and limiting values of isotropic nuclear magnetic shieldings were studied for several small molecules (N2, CO, CO2, NH3, CH4, C2H2, C2H4,... 
Spectroscopy and Excited States | WAVE-FUNCTIONS | DENSITY-FUNCTIONAL METHODS | CHEMICAL-SHIFTS | CONSISTENT BASIS-SETS | SPIN COUPLING-CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS-PHASE | CHEMISTRY, PHYSICAL | POINT VIBRATIONAL CORRECTIONS | POLARIZATION-CONSISTENT | GAUSSIAN-BASIS SETS | CLUSTER CALCULATIONS
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 03/2019, Volume 119, Issue 5, pp. e25819 - n/a
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 11/2018, Volume 711, pp. 27 - 31
The state of MgO shows significant differences between the CCSD(T) and CCSDT results and even some significant differences between the CCSDT and CCSDTQ... 
Core correlation | CCSD(T) | CCSDT | CCSDTQ | BORON | CORRELATED MOLECULAR CALCULATIONS | THERMOCHEMISTRY | FIELD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | WAVE-FUNCTIONS | NEON | AFFINITIES | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2006, Volume 2, Issue 5, pp. 1360 - 1369
The previously proposed polarization-consistent basis sets, optimized for density functional calculations, are evaluated for calculating indirect nuclear... 
HYDROGEN | HYDROCARBONS | CORRELATED MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | ATOMS | EXCHANGE | BOND | CHEMISTRY, MULTIDISCIPLINARY | GENERALIZED GRADIENT APPROXIMATION | GAUSSIAN-BASIS SETS | DEPENDENCE
Journal Article
Applied Physics Letters, ISSN 0003-6951, 11/2018, Volume 113, Issue 19, p. 193904
Thermoelectric performance of SnTe has been found to enhance with isovalent doping of alkaline and transition metal elements where most of these elements have... 
AUGMENTED-WAVE METHOD | PHYSICS, APPLIED | ENHANCEMENT | POWER | TOTAL-ENERGY CALCULATIONS | OPTIMIZATION | BASIS-SET | EFFICIENCY | INDIUM | TERNARY-SYSTEM | Physics - Materials Science
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 12/2016, Volume 1098, pp. 1 - 12
We investigate the basis set convergence of three density functionals (M06-2X, PW91, and B97X-D) with respect to the binding energy, thermal contribution to... 
Basis set convergence | Molecular clusters | Density functional theory | THERMOCHEMISTRY | AUTOXIDATION PRODUCT C6H8O7 | CHEMISTRY, PHYSICAL | BINDING-ENERGIES | POLARIZATION-CONSISTENT | ORBITAL METHODS | WAVE-FUNCTIONS | CONSISTENT BASIS-SETS | NUCLEATION | GAUSSIAN-BASIS SETS | WATER | Density functionals | Sulfuric acid
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2012, Volume 136, Issue 8, pp. 084105 - 084105-6
The basis set convergence of energy differences obtained from the random phase approximation (RPA) to the correlation energy is investigated for a wide range... 
AUXILIARY BASIS-SETS | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | intramolecular forces | convergence of numerical methods | RPA calculations | NONCOVALENT INTERACTIONS | binding energy | isomerisation | MP2 | DENSITY FUNCTIONALS | extrapolation | electron correlations | DATABASE | organic compounds | COMPUTATION | RI-MP2
Journal Article