Abstract
Several electronic-structure methods are available to study the photochemistry and photophysics of organic molecules. Among them, ADC(2) stands as a sweet spot between computational efficiency and accuracy. As a result, ADC(2) has recently seen its number of applications booming, in particular to unravel the deactivation pathways and photodynamics of organic molecules. Despite this growing success, we demonstrate here that care has to be taken when studying the nonradiative pathways of carbonyl-containing molecules, as ADC(2) appears to suffer from a systematic flaw.
| Original language | English |
|---|---|
| Pages (from-to) | 12945-12949 |
| Number of pages | 5 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 23 |
| Issue number | 23 |
| Early online date | 4 Jun 2021 |
| DOIs | |
| Publication status | Published - 21 Jun 2021 |
Bibliographical note
Funding Information:This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant agreement No. 803718, project SINDAM). This article is based upon work from COST Action CA18212–Molecular Dynamics in the GAS phase (MD-GAS), supported by COST (European Cooperation in Science and Technology), and made use of the facilities of the Hamilton HPC Service of Durham University.
Funding Information:
This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No. 803718, project SINDAM). This article is based upon work from COST Action CA18212-Molecular Dynamics in the GAS phase (MD-GAS), supported by COST (European Cooperation in Science and Technology), and made use of the facilities of the Hamilton HPC Service of Durham University.
Publisher Copyright:
© the Owner Societies 2021.
Research Groups and Themes
- Physical & Theoretical