Keyword

basis set effects

Description: Changes in calculated molecular energies, structures, or properties that result from the choice of basis set in quantum chemistry.

Primary topic: Advanced Chemical Physics Studies (66%)

OpenAlex ID: keywords/basis-set-effects

An Evaluation of Harmonic Vibrational Frequency Scale Factors

2007 · Jeffrey P. Merrick, Damian Moran, et al. · The Journal of Physical Chemistry A · 2,730

Geometry optimizations in the zero order regular approximation for relativistic effects

1999 · Erik van Lenthe, Andreas Ehlers, et al. · The Journal of Chemical Physics · 2,447

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Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional

2005 · Jochen Heyd, Juan E. Peralta, et al. · The Journal of Chemical Physics · 2,045

Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies

2003 · Chang-Guo Zhan, Jeffrey A. Nichols, et al. · The Journal of Physical Chemistry A · 1,557

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

2010 · Lars Goerigk, Stefan Grimme · Journal of Chemical Theory and Computation · 1,366

ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

2016 · Narbe Mardirossian, Martin Head-Gordon · The Journal of Chemical Physics · 1,292

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Assessing the performance of recent density functionals for bulk solids

2009 · Gábor I. Csonka, John P. Perdew, et al. · Physical Review B · 1,026

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The performance of the Becke—Lee—Yang—Parr (B—LYP) density functional theory with various basis sets

1992 · Peter M.W. Gill, Benny G. Johnson, et al. · Chemical Physics Letters · 1,018

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

2013 · Narbe Mardirossian, Martin Head-Gordon · Physical Chemistry Chemical Physics · 980

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Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory

2003 · Benjamin J. Lynch, Yan Zhao, et al. · The Journal of Physical Chemistry A · 755

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

2011 · Lori A. Burns, Álvaro Vázquez- Mayagoitia, et al. · The Journal of Chemical Physics · 737

Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model

2001 · Seiji Tsuzuki, Hans P. Lüthi · The Journal of Chemical Physics · 703

Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space

2013 · Tian Lu, Feiwu Chen · The Journal of Physical Chemistry A · 701

Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations

2004 · Mutasem Omar Sinnokrot, C. David Sherrill · The Journal of Physical Chemistry A · 701

Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts

1993 · Jürgen Gauss · The Journal of Chemical Physics · 696

What Do the Kohn−Sham Orbitals and Eigenvalues Mean?

1999 · Ralf Stowasser, Roald Hoffmann · Journal of the American Chemical Society · 682

Extensive theoretical studies of the hydrogen-bonded complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H−, and (NH3)2

1986 · Michael J. Frisch, Janet E. Del Bene, et al. · The Journal of Chemical Physics · 672

The Mayer bond order as a tool in inorganic chemistry†

2001 · Adam J. Bridgeman, Germán Cavigliasso, et al. · Journal of the Chemical Society Dalton Transactions · 618

Distributed Multipole Analysis: Stability for Large Basis Sets

2005 · Anthony J. Stone · Journal of Chemical Theory and Computation · 607

How Well Can Hybrid Density Functional Methods Predict Transition State Geometries and Barrier Heights?

2001 · Benjamin J. Lynch, Donald G. Truhlar · The Journal of Physical Chemistry A · 582

Molecular and Atomic Polarizabilities: Thole's Model Revisited

1998 · Piet Th. van Duijnen, Marcel Swart · The Journal of Physical Chemistry A · 537

Calculation of the vibration frequencies of α‐quartz: The effect of Hamiltonian and basis set

2004 · C. M. Zicovich‐Wilson, F. Pascale, et al. · Journal of Computational Chemistry · 533

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Hydration of Beryllium, Magnesium, Calcium, and Zinc Ions Using Density Functional Theory

1998 · Maria Pavlov, Per E. M. Siegbahn, et al. · The Journal of Physical Chemistry A · 521

The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the homogeneous phase

2012 · Yury Minenkov, Åsmund Singstad, et al. · Dalton Transactions · 506

Perturbed Hartree—Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH Molecule

1963 · R. M. Stevens, R. M. Pitzer, et al. · The Journal of Chemical Physics · 499

Works count: 4,334

Citation count: 148,000