Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 121, Issue 32, Pages 6104-6107Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.7b04760
Keywords
-
Funding
- Danish Natural Science Research Council [4181-00030B]
Ask authors/readers for more resources
A recent paper reported highly accurate density functional theory results for atomization energies and dipole moments using a multiwavelet-based method and compared the results with those obtained by standard Gaussian basis sets of the aug-cc-pVXZ type. Typical errors with the large aug-cc-pVSZ basis set were in the 0.2 kcal/mol range with outliers displaying errors of kcal/mol, and these results could be taken as an indication that Gaussian basis sets in general are unsuitable for achieving high accuracy. We show that by choosing Gaussian basis sets optimized for density functional theory, basis set methods are capable of achieving accuracy comparable to that from the multiwavelet approach.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available