Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 159, Issue 8, Pages -Publisher
AIP Publishing
DOI: 10.1063/5.0167296
Keywords
-
Ask authors/readers for more resources
An unsupervised computational protocol is proposed to obtain accurate structures of large molecules in the gas phase. The protocol is fully automated and provides optimized equilibrium geometries and ground state rotational constants for comparison with experiments. Results for biological or medicinal molecules show that the accuracy of the new tool is comparable to state-of-the-art composite wavefunction methods.
An unsupervised computational protocol is proposed with the aim of obtaining accurate structures of large molecules in the gas phase at the cost of standard density functional theory (DFT) computations. The whole workflow is fully automated and provides optimized equilibrium geometries and ground state rotational constants to be directly compared with experiments. The results for a panel of molecules of biological or medicinal interest show that the accuracy of the results delivered by the new tool at the cost of a single DFT geometry optimization is close to that delivered by state-of-the-art composite wavefunction methods for small semi-rigid molecules.
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