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

N-2 | CONFIGURATION-INTERACTION | H2O | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | SYSTEMS | BENCHMARK CALCULATIONS | BOND-ENERGIES | CORRELATION ENERGIES | AFFINITIES

Journal Article

Computational and Theoretical Chemistry, ISSN 2210-271X, 09/2017, Volume 1115, pp. 1 - 3

[Display omitted] •CBS Limit Extrapolation Calculator was developed to facilitate evaluation of 9 formulas for CBS limit values.•Calculator can be run in any...

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

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

The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2010, Volume 114, Issue 33, pp. 8505 - 8516

Calculations using the full configuration interaction and coupled cluster methods are combined to yield a realistic curve for the helium dimer by extrapolation...

INTERMOLECULAR FORCES | CORRELATED GAUSSIAN FUNCTIONS | HARTREE-FOCK-LIMIT | MONTE-CARLO CALCULATION | DER-WAALS MOLECULES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | ELECTRONIC SCHRODINGER-EQUATION | SUPERPOSITION ERROR | VARIATIONAL CALCULATIONS | Potential energy | Atomic properties | Chemical properties | Chemical reaction, Rate of | Helium | Analysis

INTERMOLECULAR FORCES | CORRELATED GAUSSIAN FUNCTIONS | HARTREE-FOCK-LIMIT | MONTE-CARLO CALCULATION | DER-WAALS MOLECULES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | ELECTRONIC SCHRODINGER-EQUATION | SUPERPOSITION ERROR | VARIATIONAL CALCULATIONS | Potential energy | Atomic properties | Chemical properties | Chemical reaction, Rate of | Helium | Analysis

Journal Article

Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 08/2018, Volume 20, Issue 34, pp. 22084 - 22098

The complete basis set (CBS) limit is secluded in calculations of electronic structure, and hence CBS extrapolation draws immediate attention. Of the highest...

Journal Article

Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 34, pp. 22084 - 22098

The complete basis set (CBS) limit is secluded in calculations of electronic structure, and hence CBS extrapolation draws immediate attention. Of the highest...

PERTURBATION-THEORY | WAVE-FUNCTIONS | ANGULAR-CORRELATIONS | POSSIBLE DEFINITION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CORRELATED CALCULATIONS | PAIR EXTRAPOLATION | CHEMISTRY, PHYSICAL | CONVERGENCE | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-BASIS SETS | Perturbation theory | Organic chemistry | Extrapolation | Electronic structure | Correlation | Parameter estimation | Mathematical analysis | Molecular orbitals | Density functional theory | Materials science | Isomers | Quantum theory

PERTURBATION-THEORY | WAVE-FUNCTIONS | ANGULAR-CORRELATIONS | POSSIBLE DEFINITION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CORRELATED CALCULATIONS | PAIR EXTRAPOLATION | CHEMISTRY, PHYSICAL | CONVERGENCE | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-BASIS SETS | Perturbation theory | Organic chemistry | Extrapolation | Electronic structure | Correlation | Parameter estimation | Mathematical analysis | Molecular orbitals | Density functional theory | Materials science | Isomers | Quantum theory

Journal Article

Journal of Computational Chemistry, ISSN 0192-8651, 05/2015, Volume 36, Issue 14, pp. 1075 - 1082

The extrapolation scheme of correlation energy is revisited to evaluate the complete basis set limit from double‐zeta (DZ) and triple‐zeta levels of...

correlation‐consistent basis set | correlation energy | calibration | complete basis set limit | extrapolation technique | Correlation-consistent basis set | Calibration | Complete basis set limit | Correlation energy | Extrapolation technique | correlation-consistent basis set | MOLECULAR CALCULATIONS | CORRELATION CUSP | MODEL | CHEMISTRY, MULTIDISCIPLINARY | DENSITY | WAVE-FUNCTIONS | 1ST-ROW | CONVERGENCE | ATOMS | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE THEORY

correlation‐consistent basis set | correlation energy | calibration | complete basis set limit | extrapolation technique | Correlation-consistent basis set | Calibration | Complete basis set limit | Correlation energy | Extrapolation technique | correlation-consistent basis set | MOLECULAR CALCULATIONS | CORRELATION CUSP | MODEL | CHEMISTRY, MULTIDISCIPLINARY | DENSITY | WAVE-FUNCTIONS | 1ST-ROW | CONVERGENCE | ATOMS | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE THEORY

Journal Article

International Journal of Quantum Chemistry, ISSN 0020-7608, 05/2019, Volume 119, Issue 10, pp. e25892 - n/a

Extrapolation formulas based on power and exponential formulas, as well as alternatives from a Taylor series, were tested and used with density functional...

enthalpy of formation | density functional methods | extrapolation formulas | composite methods | Taylor series formulas | MODEL CHEMISTRY | QUANTUM SCIENCE & TECHNOLOGY | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | PAIR EXTRAPOLATION | CHEMISTRY, PHYSICAL | SYSTEMATIC SEQUENCES | HARTREE-FOCK LIMIT | WAVE-FUNCTIONS | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | CONSISTENT BASIS-SETS | ATOMIZATION ENERGIES | GAUSSIAN-BASIS SETS | Density functionals | Specific gravity | Analysis | Methods

enthalpy of formation | density functional methods | extrapolation formulas | composite methods | Taylor series formulas | MODEL CHEMISTRY | QUANTUM SCIENCE & TECHNOLOGY | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | PAIR EXTRAPOLATION | CHEMISTRY, PHYSICAL | SYSTEMATIC SEQUENCES | HARTREE-FOCK LIMIT | WAVE-FUNCTIONS | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | CONSISTENT BASIS-SETS | ATOMIZATION ENERGIES | GAUSSIAN-BASIS SETS | Density functionals | Specific gravity | Analysis | Methods

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2013, Volume 9, Issue 9, pp. 3986 - 3994

The CCSD(T) method is known as the gold-standard in quantum chemistry and has been the method of choice in quantum chemistry for over 20 years to obtain...

QUADRATIC CONFIGURATION-INTERACTION | STABILIZATION ENERGIES | ELECTRON CORRELATION-ENERGY | ORBITAL METHOD | MANY-BODY EXPANSION | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONNECTIVITY-BASED HIERARCHY | COUPLED-CLUSTER APPROACH | FRAGMENT POTENTIAL METHOD | STRAIN ENERGIES

QUADRATIC CONFIGURATION-INTERACTION | STABILIZATION ENERGIES | ELECTRON CORRELATION-ENERGY | ORBITAL METHOD | MANY-BODY EXPANSION | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONNECTIVITY-BASED HIERARCHY | COUPLED-CLUSTER APPROACH | FRAGMENT POTENTIAL METHOD | STRAIN ENERGIES

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 04/2005, Volume 122, Issue 15, p. 154110

The method of extrapolation by intrinsic scaling, recently introduced to obtain correlation energies, is generalized to multiconfigurational reference...

HIGHER-ORDER CORRELATION | CONFIGURATION-INTERACTION CALCULATIONS | QUANTUM MONTE-CARLO | REDUCED DENSITY-MATRICES | MATRIX RENORMALIZATION-GROUP | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRONIC SCHRODINGER-EQUATION | STATE CORRELATION ENERGIES | BASIS-SET CONVERGENCE | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY

HIGHER-ORDER CORRELATION | CONFIGURATION-INTERACTION CALCULATIONS | QUANTUM MONTE-CARLO | REDUCED DENSITY-MATRICES | MATRIX RENORMALIZATION-GROUP | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRONIC SCHRODINGER-EQUATION | STATE CORRELATION ENERGIES | BASIS-SET CONVERGENCE | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY

Journal Article

Annual Review of Physical Chemistry, ISSN 0066-426X, 4/2018, Volume 69, Issue 1, pp. 177 - 203

Because the one-electron basis set limit is difficult to reach in correlated post-Hartree-Fock ab initio calculations, the low-cost route of using methods that...

electronic structure calculations | basis set extrapolation | correlation energy | potential energy surfaces | Hartree-Fock energy | Potential energy surfaces | Correlation energy | Basis set extrapolation | Electronic structure calculations | AB-INITIO | CORRELATION-ENERGY | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURE CALCULATIONS | HARTREE-FOCK LIMIT | FINITE BASIS-SET | WAVE-FUNCTIONS | ATOMIZATION ENERGIES | COUNTERPOISE CORRECTION | GAUSSIAN-BASIS SETS | Analysis | Force and energy | Computational chemistry | Models | Hartree-Fock approximation | Chemical research

electronic structure calculations | basis set extrapolation | correlation energy | potential energy surfaces | Hartree-Fock energy | Potential energy surfaces | Correlation energy | Basis set extrapolation | Electronic structure calculations | AB-INITIO | CORRELATION-ENERGY | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURE CALCULATIONS | HARTREE-FOCK LIMIT | FINITE BASIS-SET | WAVE-FUNCTIONS | ATOMIZATION ENERGIES | COUNTERPOISE CORRECTION | GAUSSIAN-BASIS SETS | Analysis | Force and energy | Computational chemistry | Models | Hartree-Fock approximation | Chemical research

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 05/2014, Volume 140, Issue 18, p. 184116

We extrapolate to the perturbative triples (T)/complete basis set (CBS) limit using double zeta basis sets without polarization functions (Wesleyan-1-Triples-2...

DENSITY-FUNCTIONAL THEORIES | MODEL CHEMISTRY | COMPUTATIONAL THERMOCHEMISTRY | IONIZATION-POTENTIALS | CORRELATED MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | COMPOSITE APPROACH CCCA | CORRELATION ENERGIES | GAUSSIAN-BASIS SETS | ELECTRON CORRELATION | Polarization | Organic chemistry | Extrapolation | Periodic table | Diatomic molecules | Mathematical models | Dimers | Fluorides | Rare gases | Neutral atoms | Quantum theory | EXTRAPOLATION | HYDROCARBONS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | OXIDES | COMPOSITE MODELS | POLARIZATION | FLUORIDES

DENSITY-FUNCTIONAL THEORIES | MODEL CHEMISTRY | COMPUTATIONAL THERMOCHEMISTRY | IONIZATION-POTENTIALS | CORRELATED MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | COMPOSITE APPROACH CCCA | CORRELATION ENERGIES | GAUSSIAN-BASIS SETS | ELECTRON CORRELATION | Polarization | Organic chemistry | Extrapolation | Periodic table | Diatomic molecules | Mathematical models | Dimers | Fluorides | Rare gases | Neutral atoms | Quantum theory | EXTRAPOLATION | HYDROCARBONS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | OXIDES | COMPOSITE MODELS | POLARIZATION | FLUORIDES

Journal Article

The Journal of Physical Chemistry A, ISSN 1089-5639, 02/2015, Volume 119, Issue 7, pp. 1208 - 1217

A method previously suggested to calculate the correlation energy at the complete one-electron basis set limit by reassigning the basis hierarchical numbers...

STATIC PROPERTIES | FINITE BASIS-SET | POLARIZABILITY CALCULATIONS | CORRELATED MOLECULAR CALCULATIONS | COUPLED-CLUSTER FORMALISM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION CUSP | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | LINEAR-RESPONSE CALCULATION | GAUSSIAN-BASIS SETS | HARTREE-FOCK CALCULATIONS | Perturbation (Mathematics) | Analysis | Tensors (Mathematics)

STATIC PROPERTIES | FINITE BASIS-SET | POLARIZABILITY CALCULATIONS | CORRELATED MOLECULAR CALCULATIONS | COUPLED-CLUSTER FORMALISM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION CUSP | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | LINEAR-RESPONSE CALCULATION | GAUSSIAN-BASIS SETS | HARTREE-FOCK CALCULATIONS | Perturbation (Mathematics) | Analysis | Tensors (Mathematics)

Journal Article

Chemical Physics Letters, ISSN 0009-2614, 2010, Volume 499, Issue 1, pp. 164 - 167

Complete basis set (CBS) extrapolated total energies are calculated for the ground state and lowest-lying excited state with different spin for Li to Ne using...

HARTREE-FOCK LIMIT | CHEMISTRY, PHYSICAL | CONVERGENCE | CORRELATION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

HARTREE-FOCK LIMIT | CHEMISTRY, PHYSICAL | CONVERGENCE | CORRELATION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Journal Article

International Journal of Quantum Chemistry, ISSN 0020-7608, 06/2018, Volume 118, Issue 12, pp. e25552 - n/a

Full configuration interaction calculations are performed for He2 using various orbital basis sets of the aug‐cc‐pVXZ type, with the correlation energies being...

correlation energy | helium dimer | complete basis set extrapolation | MOLECULAR CALCULATIONS | BORON | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | LIMIT | RATES | WAVE-FUNCTIONS | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | ATOMS | CONVERGENCE | COUNTERPOISE CORRECTION | ERROR | GAUSSIAN-BASIS SETS | Force and energy

correlation energy | helium dimer | complete basis set extrapolation | MOLECULAR CALCULATIONS | BORON | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | LIMIT | RATES | WAVE-FUNCTIONS | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | ATOMS | CONVERGENCE | COUNTERPOISE CORRECTION | ERROR | GAUSSIAN-BASIS SETS | Force and energy

Journal Article

Molecular Physics, ISSN 0026-8976, 10/2012, Volume 110, Issue 19-20, pp. 2557 - 2567

It is well known that the convergence of correlation energies in atomic and molecular calculations is relatively slow and that calculations aimed at high...

one-electron basis sets | extrapolation | correlation energies | 2ND-ORDER CORRELATION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

one-electron basis sets | extrapolation | correlation energies | 2ND-ORDER CORRELATION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2010, Volume 6, Issue 7, pp. 1951 - 1965

Given the recent developments in methodology associated with the accurate computation of molecular systems with weak interactions, it is of particular interest...

Quantum Electronic Structure | DENSITY FUNCTIONALS | TOTAL ATOMIZATION ENERGIES | CONFIGURATION-INTERACTION | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | BENCHMARK CALCULATIONS | SET CORRELATION ENERGIES | MAIN-GROUP THERMOCHEMISTRY | GENERALIZED GRADIENT APPROXIMATION | GAUSSIAN-BASIS SETS

Quantum Electronic Structure | DENSITY FUNCTIONALS | TOTAL ATOMIZATION ENERGIES | CONFIGURATION-INTERACTION | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | BENCHMARK CALCULATIONS | SET CORRELATION ENERGIES | MAIN-GROUP THERMOCHEMISTRY | GENERALIZED GRADIENT APPROXIMATION | GAUSSIAN-BASIS SETS

Journal Article