Related Experiment Video
Updated: Jun 6, 2025
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Evaluating Cost and Accuracy in Two-Point Complete Basis Set Extrapolation Schemes Using Efficient Diffuse Basis Sets
Aiswarya M Parameswaran1, Antonio Fernández-Ramos2, Donald G Truhlar1
1Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
Abstract:
A widely used procedure for obtaining the complete basis set (CBS) limit of an electronic structure method is to extrapolate results from a sequence of correlation-consistent basis sets. A recent study by Xi et al. [J. Phys. Chem. A 2024, 128, 3742-3749] trained two-point extrapolation schemes against a new extensive dataset using aug-cc-pVXZ (X = D, T, Q, 5, and 6) basis set pairs. Their results were very promising, providing a significant improvement over previous two-point extrapolation schemes. The present work shows that equally good results can be obtained at lower cost by using the smaller jun-cc-pVXZ or jul-cc-pVXZ basis sets, which contain fewer diffuse functions. Using the smaller jun and jul basis sets to extrapolate to the CBS limit provides a good compromise between accuracy and computational cost.
More Related Videos
08:04Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
13:56Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Related Concept Videos
01:02¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
01:20Atomic Emission Spectroscopy: Overview
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...