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Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 11/2009, Volume 80, Issue 19
We present an implementation of localized atomic-orbital basis sets in the projector augmented wave (PAW) formalism within the density-functional theory. The... 
atomic structure | localised states | PSEUDOPOTENTIALS | PHYSICS, CONDENSED MATTER | MOLECULAR-DYNAMICS | density functional theory | band structure | MODEL | wave functions | APW calculations | ELECTRONIC-STRUCTURE
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 1998, Volume 294, Issue 1, pp. 45 - 48
A proposal for extrapolation of correlated electronic structure calculations based on correlation-consistent polarized double- and triple-zeta basis sets is... 
N-2 | CONFIGURATION-INTERACTION | H2O | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | SYSTEMS | BENCHMARK CALCULATIONS | BOND-ENERGIES | CORRELATION ENERGIES | AFFINITIES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 07/2011, Volume 135, Issue 4, pp. 044102 - 044102-18
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2010, Volume 132, Issue 14, p. 144104
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 05/2007, Volume 47, Issue 3, pp. 1045 - 1052
Basis sets are some of the most important input data for computational models in the chemistry, materials, biology, and other science domains that utilize... 
CHEMISTRY, MEDICINAL | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | COMPUTER SCIENCE, INFORMATION SYSTEMS | ATOMS | CALCULATING WAVE-FUNCTIONS | CHEMISTRY, MULTIDISCIPLINARY | GAUSSIAN-BASIS SETS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 09/2010, Volume 133, Issue 9, pp. 094304 - 094304-20
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 09/2017, Volume 1115, pp. 1 - 3
Calculation of the asymptotic convergence of energies and other properties to their complete basis set (CBS) limit in Quantum Chemistry may be tedious, so a... 
Google Chart | Extrapolation | CBS limit | JavaScript | DHTML | CORRELATED CALCULATIONS | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | HARTREE-FOCK | CONSISTENT | HYDROGEN | MOLECULAR WAVE-FUNCTIONS | CONVERGENCE | ATOMS | BENCHMARK CALCULATIONS | WATER
Journal Article
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2014, Volume 10, Issue 1, pp. 252 - 267
The basis set superposition effect (BSSE) is a simple concept, and its validity is almost universally accepted. So is the counterpoise method to correct for... 
QUANTUM MONTE-CARLO | WAVE-FUNCTIONS | GROUND-STATE | CONFIGURATION-INTERACTION | BERYLLIUM DIMER | BE-2 | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | POTENTIAL-ENERGY CURVE | SYSTEMATIC SEQUENCES | ELECTRONIC-STRUCTURE
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 11/2019, Volume 151, Issue 17, p. 174107
A series of basis sets optimized for the calculation of the hyperfine coupling constant is proposed. The pcH-n basis sets are defined in qualities from... 
Electronics | Density functional theory | Wave functions | Coupling | Mathematical analysis | Convergence
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2019, Volume 151, Issue 6, p. 64118
There are many ways to numerically represent chemical systems in order to compute their electronic structure. Basis functions may be localized in real-space... 
CHEMISTRY, PHYSICAL | WAVELETS | EQUATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Wavelet | Organic chemistry | Orbitals | Electronic structure | Basis functions | Plane waves | Sampling methods | Configuration interaction | Convergence | Quadratures
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 04/2004, Volume 108, Issue 15, pp. 2851 - 2858
New basis sets of the atomic natural orbital (ANO) type have been developed for the main group and rare gas atoms. The ANO's have been obtained from the... 
ROW ATOMS | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | STATE | 2ND-ORDER PERTURBATION-THEORY | FIELD REFERENCE FUNCTION | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE | Atoms | Research | Chemistry, Physical and theoretical | Analysis | Atomic orbitals | Chemistry | Naturvetenskap | Natural Sciences | Kemi | Chemical Sciences
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 2007, Volume 444, Issue 1, pp. 205 - 208
The iterative Hirsfeld-I procedure is a method for removing the dependence of Hirshfeld charges on the promolecule chosen. The iterative Hirshfeld-I procedure... 
DENSITY | FUNCTIONAL THEORY | NUMBER | ELECTRONIC POPULATION ANALYSIS | LCAO | MOLECULAR WAVE FUNCTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | INFORMATION-THEORY | ATOMIC CHARGES | OVERLAP | CHEMISTRY, PHYSICAL | ELECTROSTATIC POTENTIALS
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 06/2011, Volume 83, Issue 23
The implementation of screened hybrid functionals into the WIEN2K code, which is based on the linearized augmented plane wave (LAPW) basis set, is reported.... 
PHYSICS, CONDENSED MATTER | ACCURATE | PHYSICS, APPLIED | GENERALIZED-GRADIENT-APPROXIMATION | PLANE-WAVE BASIS | MATERIALS SCIENCE, MULTIDISCIPLINARY | EXACT EXCHANGE | HARTREE-FOCK | DENSITY FUNCTIONALS | BAND-STRUCTURE CALCULATIONS | SOLIDS | GAPS | ELECTRONIC-STRUCTURE | Physics - Materials Science
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 11/2009, Volume 131, Issue 17, pp. 171103 - 171103-4
Basis set incompleteness error for an arbitrary approximate electronic wave function is robustly reduced using a second-order perturbative correction into a... 
approximation theory | NUMERICAL QUADRATURES | THEOREM | nitrogen | TERMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | IMPLEMENTATION | FORMULATION | potential energy surfaces | WAVE-FUNCTIONS | configuration interactions | electron correlations | hydrogen compounds | perturbation theory | wave functions
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2009, Volume 130, Issue 24, p. 241101
We propose an explicitly correlated local LCCSD-F12 method in which the basis set incompleteness error as well as the error caused by truncating the virtual... 
RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | reaction kinetics theory | MP2 | TRIPLES CORRECTION T | IDENTITY | CUSP | WAVE-FUNCTIONS | coupled cluster calculations | molecule-molecule reactions | organic compounds | ENERGIES | ELECTRON CORRELATION METHODS
Journal Article