Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods

2022/09/19 by Philipp Pracht, Christoph Bannwarth · 1 voice · 2 citations
Chemistry · Materials Science · Physics and Astronomy · #Photochemistry and Electron Transfer Studies #Photochromic and Fluorescence Chemistry #Spectroscopy and Quantum Chemical Studies

paper · doi:10.1021/acs.jctc.2c00578

openalex publication_date 2022/09/19 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30

Abstract

The investigation of photochemical processes is a highly active field in computational chemistry. One research direction is the automated exploration and identification of minimum energy conical intersection (MECI) geometries. However, due to the immense technical effort required to calculate nonadiabatic potential energy landscapes, the routine application of such computational protocols is severely limited. In this study, we will discuss the prospect of combining adiabatic potential energy surfaces from semiempirical quantum mechanical calculations with specialized confinement potential and metadynamics simulations to identify S 0 /T 1 minimum energy crossing point (MECP) geometries. It is shown that MECPs calculated at the GFN2-xTB level can provide suitable approximations to high-level S 0 /S 1 ab initio conical intersection geometries at a fraction of the computational cost. Reference MECIs of benzene are studied to illustrate the basic concept. An example application of the presented protocol is demonstrated for a set of photoswitch molecules.

Citations

• Conditioning of quasi-Newton methods for function minimization
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• Effect of the damping function in dispersion corrected density functional theory
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• A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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Cited by

• Photochemical Deracemization of Chromanes and its Application to the Synthesis of Enantiopure Bioactive Compounds
• Photochemical Deracemization of Aza-1-isoindolinones: Critical Influence of Catalyst Substitution and the Nature of Its Resting State

Discussions

• Hello Bluesky! Here’s a look at what we the Bannwarth Lab has been up to so far: ☀️ Investigating photochemical processes with computational chemistry - efficient sampling of minimum energy crossing [bsky, 6 points, 1 comments]

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