Addressing Anharmonic Effects with Density-Fitted Multicomponent Density Functional Theory.

ABSTRACT: In this contribution we present the first local density-fitted multicomponent density functional theory implementation and assess its use for the calculation of anharmonic zero-point energies. Four challenging cases of molecular aggregates are reviewed: deprotonated formic acid trimer, diphenyl ether-tert-butyl alcohol conformers, anisole/methanol and anisole/2-naphtol dimers. These are all cases where a mismatch between the low-temperature computationally predicted minimum and the experimentally determined structure was observed. Through the use of nuclear-electronic orbital energies in the thermodynamic correction, the correct energetic ordering is recovered. For the smallest system, we compare our results to vibrational perturbation theory anharmonically corrected zero-point ener

SUBMITTER: Hasecke L 

PROVIDER: S-EPMC12010317 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature