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Publication DateWiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 05/2013, Volume 3, Issue 3, pp. 273 - 295
Electronic structure methods for molecular systems rely heavily on using basis sets composed of Gaussian functions for representing the molecular orbitals. A...
ANO BASIS-SETS | GTF BASIS-SETS | CONSISTENT BASIS-SETS | 2ND ROW ATOMS | DENSITY-FUNCTIONAL CALCULATIONS | CONTRACTED BASIS-SETS | MATHEMATICAL & COMPUTATIONAL BIOLOGY | TRANSITION-METAL ATOMS | MOLECULAR WAVE-FUNCTIONS | ZETA-VALENCE QUALITY | CHEMISTRY, MULTIDISCIPLINARY | GAUSSIAN-BASIS SETS | Electronic structure | Parameter estimation | Molecular structure | Methodology | Periodic table | Electronics | Molecular orbitals | Atomic structure | Quantum theory
ANO BASIS-SETS | GTF BASIS-SETS | CONSISTENT BASIS-SETS | 2ND ROW ATOMS | DENSITY-FUNCTIONAL CALCULATIONS | CONTRACTED BASIS-SETS | MATHEMATICAL & COMPUTATIONAL BIOLOGY | TRANSITION-METAL ATOMS | MOLECULAR WAVE-FUNCTIONS | ZETA-VALENCE QUALITY | CHEMISTRY, MULTIDISCIPLINARY | GAUSSIAN-BASIS SETS | Electronic structure | Parameter estimation | Molecular structure | Methodology | Periodic table | Electronics | Molecular orbitals | Atomic structure | Quantum theory
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Loading RightsTheoretical Chemistry Accounts, ISSN 1432-881X, 2/2011, Volume 128, Issue 3, pp. 295 - 305
We propose an extension of the basis sets proposed by Ahlrichs and coworkers at Karlsruhe (these basis sets are designated as the second-generation default or...
Double zeta | Electron affinities | Diffuse functions | Barrier heights | Triple zeta | Quadruple zeta | Theoretical and Computational Chemistry | Chemistry | Electronic structure | Minimally augmented basis set | Physical Chemistry | DBH24/08 database | ma-TZVP | Ionization potentials | Density functional theory | Bond dissociation energies | S22A database | Inorganic Chemistry | Basis sets | Noncovalent interactions | Organic Chemistry | CHEMISTRY, PHYSICAL | ZETA-VALENCE QUALITY | ORBITAL METHODS | CONSISTENT BASIS-SETS | ATOMS | DIFFUSE BASIS-SETS | GAUSSIAN-BASIS SETS | THERMOCHEMICAL KINETICS | CORRELATED MOLECULAR CALCULATIONS | DENSITY-FUNCTIONAL THEORY | Ionization
Double zeta | Electron affinities | Diffuse functions | Barrier heights | Triple zeta | Quadruple zeta | Theoretical and Computational Chemistry | Chemistry | Electronic structure | Minimally augmented basis set | Physical Chemistry | DBH24/08 database | ma-TZVP | Ionization potentials | Density functional theory | Bond dissociation energies | S22A database | Inorganic Chemistry | Basis sets | Noncovalent interactions | Organic Chemistry | CHEMISTRY, PHYSICAL | ZETA-VALENCE QUALITY | ORBITAL METHODS | CONSISTENT BASIS-SETS | ATOMS | DIFFUSE BASIS-SETS | GAUSSIAN-BASIS SETS | THERMOCHEMICAL KINETICS | CORRELATED MOLECULAR CALCULATIONS | DENSITY-FUNCTIONAL THEORY | Ionization
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Loading RightsJournal of Chemical Physics, ISSN 0021-9606, 10/2010, Volume 133, Issue 13, pp. 134105 - 134105-11
With recent advances in electronic structure methods, first-principles calculations of electronic response properties, such as linear and nonlinear...
LEVEL-CORRELATED CALCULATIONS | ELECTRIC PROPERTIES | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DYNAMIC POLARIZABILITIES | ZETA-VALENCE QUALITY | DENSITY-FUNCTIONAL THEORY | CAUCHY COEFFICIENTS | AB-INITIO PSEUDOPOTENTIALS | POLARIZED BASIS-SETS | STATIC DIPOLE POLARIZABILITIES
LEVEL-CORRELATED CALCULATIONS | ELECTRIC PROPERTIES | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DYNAMIC POLARIZABILITIES | ZETA-VALENCE QUALITY | DENSITY-FUNCTIONAL THEORY | CAUCHY COEFFICIENTS | AB-INITIO PSEUDOPOTENTIALS | POLARIZED BASIS-SETS | STATIC DIPOLE POLARIZABILITIES
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Loading RightsJournal of Chemical Theory and Computation, ISSN 1549-9618, 02/2017, Volume 13, Issue 2, pp. 554 - 562
A procedure was developed to automatically generate auxiliary basis sets (ABSs) for use with the resolution of the identity (RI) approximation, starting from a...
ANO BASIS-SETS | FITTING BASIS-SETS | ATOMIC-ELECTRON DISTRIBUTIONS | CORRELATED MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | HARTREE-FOCK EXCHANGE | CONTRACTED BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONVERGENT BASIS-SETS | ZETA-VALENCE QUALITY | GAUSSIAN-BASIS SETS | Exchange | Errors | Fittings | Correlation | Coulomb friction | Approximation | Mathematical analysis | Mathematical models
ANO BASIS-SETS | FITTING BASIS-SETS | ATOMIC-ELECTRON DISTRIBUTIONS | CORRELATED MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | HARTREE-FOCK EXCHANGE | CONTRACTED BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONVERGENT BASIS-SETS | ZETA-VALENCE QUALITY | GAUSSIAN-BASIS SETS | Exchange | Errors | Fittings | Correlation | Coulomb friction | Approximation | Mathematical analysis | Mathematical models
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Loading RightsJournal of Chemical Physics, ISSN 0021-9606, 11/2008, Volume 129, Issue 18, pp. 184108 - 184108-7
Auxiliary basis sets for use in explicitly correlated MP2-F12 and CCSD-F12 methods, in which three- and four-electron integrals are approximated as products of...
dissociation energies | boron compounds | MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION CUSP | CHEMISTRY, PHYSICAL | hydrogen neutral atoms | PERTURBATION-THEORY | potential energy surfaces | WAVE-FUNCTIONS | aluminium compounds | coupled cluster calculations | perturbation theory | CONSISTENT BASIS-SETS | GTO BASIS-SETS | PLESSET MP2-R12 CALCULATIONS | ZETA BASIS-SETS | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE THEORY
dissociation energies | boron compounds | MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION CUSP | CHEMISTRY, PHYSICAL | hydrogen neutral atoms | PERTURBATION-THEORY | potential energy surfaces | WAVE-FUNCTIONS | aluminium compounds | coupled cluster calculations | perturbation theory | CONSISTENT BASIS-SETS | GTO BASIS-SETS | PLESSET MP2-R12 CALCULATIONS | ZETA BASIS-SETS | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE THEORY
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Loading RightsJournal of Chemical Physics, ISSN 0021-9606, 2007, Volume 127, Issue 11, p. 114105
We present a library of Gaussian basis sets that has been specifically optimized to perform accurate molecular calculations based on density functional theory....
PSEUDOPOTENTIALS | APPROXIMATION | POLARIZED ATOMIC ORBITALS | CONSISTENT BASIS-SETS | DENSITY-FUNCTIONAL CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LIQUID WATER | DYNAMICS | REDOX PROPERTIES | ELECTRONIC-STRUCTURE CALCULATIONS | 1ST PRINCIPLES
PSEUDOPOTENTIALS | APPROXIMATION | POLARIZED ATOMIC ORBITALS | CONSISTENT BASIS-SETS | DENSITY-FUNCTIONAL CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LIQUID WATER | DYNAMICS | REDOX PROPERTIES | ELECTRONIC-STRUCTURE CALCULATIONS | 1ST PRINCIPLES
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Loading RightsInternational Journal of Quantum Chemistry, ISSN 0020-7608, 01/2013, Volume 113, Issue 1, pp. 21 - 34
The choice of basis set in quantum chemical calculations can have a huge impact on the quality of the results, especially for correlated ab initio methods....
Cholesky decomposition | polarization consistent | density fitting | basis sets | correlation consistent | AUXILIARY BASIS-SETS | ANO BASIS-SETS | CORRELATING BASIS-SETS | RELATIVISTIC DOUBLE-ZETA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONVERGENT BASIS-SETS | VALENCE BASIS-SETS | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | CONSISTENT BASIS-SETS | TRANSITION-METAL ATOMS | ORBITAL BASIS-SETS | ZETA BASIS-SETS
Cholesky decomposition | polarization consistent | density fitting | basis sets | correlation consistent | AUXILIARY BASIS-SETS | ANO BASIS-SETS | CORRELATING BASIS-SETS | RELATIVISTIC DOUBLE-ZETA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONVERGENT BASIS-SETS | VALENCE BASIS-SETS | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | CONSISTENT BASIS-SETS | TRANSITION-METAL ATOMS | ORBITAL BASIS-SETS | ZETA BASIS-SETS
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Loading RightsJournal of Chemical Theory and Computation, ISSN 1549-9618, 01/2015, Volume 11, Issue 1, pp. 132 - 138
A family of segmented contracted basis sets is proposed, denoted pcSseg-n, which are optimized for calculating nuclear magnetic shielding constants. For the...
ANO BASIS-SETS | 3RD-ROW ATOMS | LEVEL-CORRELATED CALCULATIONS | CONSISTENT BASIS-SETS | NMR CHEMICAL-SHIFTS | SPIN COUPLING-CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | ZETA-VALENCE QUALITY | GAUSSIAN-BASIS SETS | POLARIZED BASIS-SETS
ANO BASIS-SETS | 3RD-ROW ATOMS | LEVEL-CORRELATED CALCULATIONS | CONSISTENT BASIS-SETS | NMR CHEMICAL-SHIFTS | SPIN COUPLING-CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | ZETA-VALENCE QUALITY | GAUSSIAN-BASIS SETS | POLARIZED BASIS-SETS
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Loading RightsJournal of Chemical Theory and Computation, ISSN 1549-9618, 03/2010, Volume 6, Issue 3, pp. 597 - 601
Eliminating all but the s and p diffuse functions on the non-hydrogenic atoms and all diffuse functions on the hydrogen atoms from the aug-cc-pV(x+d)Z basis...
ELEMENTS | THERMOCHEMICAL KINETICS | APPROXIMATION | CONSISTENT BASIS-SETS | BEHAVIOR | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | APPLICABILITY | CHEMISTRY, PHYSICAL | BARRIER HEIGHTS | FORCE-FIELDS | ENERGIES | EXCHANGE
ELEMENTS | THERMOCHEMICAL KINETICS | APPROXIMATION | CONSISTENT BASIS-SETS | BEHAVIOR | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | APPLICABILITY | CHEMISTRY, PHYSICAL | BARRIER HEIGHTS | FORCE-FIELDS | ENERGIES | EXCHANGE
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Loading RightsJournal of Computational Chemistry, ISSN 0192-8651, 11/2012, Volume 33, Issue 30, pp. 2380 - 2387
Calculated harmonic vibrational frequencies systematically deviate from experimental vibrational frequencies. The observed deviation can be corrected by...
zero point energy | polarization consistent basis sets | vibrational frequency | scale factor | density functional theory | THERMOCHEMICAL KINETICS | CORRELATED MOLECULAR CALCULATIONS | AB-INITIO | ATOMS ALUMINUM | FORCE-CONSTANTS | CHEMISTRY, MULTIDISCIPLINARY | GENERALIZED GRADIENT APPROXIMATION | WAVE-FUNCTIONS | CONVERGENCE | HARTREE-FOCK ENERGY | GAUSSIAN-BASIS SETS | Least-Squares Analysis | Quantum Theory | Vibration | Specific gravity | Analysis
zero point energy | polarization consistent basis sets | vibrational frequency | scale factor | density functional theory | THERMOCHEMICAL KINETICS | CORRELATED MOLECULAR CALCULATIONS | AB-INITIO | ATOMS ALUMINUM | FORCE-CONSTANTS | CHEMISTRY, MULTIDISCIPLINARY | GENERALIZED GRADIENT APPROXIMATION | WAVE-FUNCTIONS | CONVERGENCE | HARTREE-FOCK ENERGY | GAUSSIAN-BASIS SETS | Least-Squares Analysis | Quantum Theory | Vibration | Specific gravity | Analysis
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Loading RightsChemical Physics Letters, ISSN 0009-2614, 05/2018, Volume 699, pp. 279 - 285
Core-electron binding energies (CEBEs) computed within a self-consistent field approach require large basis sets to achieve convergence with respect to the...
Density functional theory | Basis set | X-ray photoelectron spectroscopy | Core-electron binding energies | CORRELATED MOLECULAR CALCULATIONS | CHEMICAL-SHIFTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ABSORPTION SPECTROSCOPY | RAY-EMISSION SPECTROSCOPY | ORBITAL METHODS | WAVE-FUNCTIONS | CONSISTENT BASIS-SETS | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-BASIS SETS | PHOTOELECTRON-SPECTROSCOPY | Density functionals | X-ray spectroscopy | Green technology | Force and energy
Density functional theory | Basis set | X-ray photoelectron spectroscopy | Core-electron binding energies | CORRELATED MOLECULAR CALCULATIONS | CHEMICAL-SHIFTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ABSORPTION SPECTROSCOPY | RAY-EMISSION SPECTROSCOPY | ORBITAL METHODS | WAVE-FUNCTIONS | CONSISTENT BASIS-SETS | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-BASIS SETS | PHOTOELECTRON-SPECTROSCOPY | Density functionals | X-ray spectroscopy | Green technology | Force and energy
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Loading RightsPhysical Chemistry Chemical Physics, ISSN 1463-9076, 09/2005, Volume 7, Issue 18, pp. 3297 - 3305
Gaussian basis sets of quadruple zeta valence quality for Rb-Rn are presented, as well as bases of split valence and triple zeta valence quality for H-Rn. The...
RELATIVISTIC PSEUDOPOTENTIALS | AUXILIARY BASIS-SETS | ELEMENTS | ENERGY-ADJUSTED PSEUDOPOTENTIALS | ATOMS LI | CORRELATED MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONVERGENT BASIS-SETS | GAUSSIAN-BASIS SETS | Radon - chemistry | Quantum Theory | Algorithms | Models, Chemical | Oxidation-Reduction | Chemical Phenomena | Rubidium - chemistry | Chemistry, Physical | Hydrogen - chemistry
RELATIVISTIC PSEUDOPOTENTIALS | AUXILIARY BASIS-SETS | ELEMENTS | ENERGY-ADJUSTED PSEUDOPOTENTIALS | ATOMS LI | CORRELATED MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONVERGENT BASIS-SETS | GAUSSIAN-BASIS SETS | Radon - chemistry | Quantum Theory | Algorithms | Models, Chemical | Oxidation-Reduction | Chemical Phenomena | Rubidium - chemistry | Chemistry, Physical | Hydrogen - chemistry
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