Standard grids for high‐precision integration of modern density functionals: SG‐2 and SG‐3
نویسندگان
چکیده
منابع مشابه
Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3
Density-functional approximations developed in the past decade necessitate the use of quadrature grids that are far more dense than those required to integrate older generations of functionals. This category of difficult-to-integrate functionals includes meta-generalized gradient approximations, which depend on orbital gradients and/or the Laplacian of the density, as well as functionals based ...
متن کاملSupporting Information for: “Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3”
• Table S6: Harmonic vibrational frequencies at the ωB97X-D/aug-cc-pVTZ level using SG-2 and SG-3. In this case, analytic Hessians are available in QChem so we compare these analytic results to frequencies computed via finite difference of analytic gradients. Results show that there is very little difference between the two approaches, which validates other finite-difference frequencies reporte...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2017
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.24761