Deciphering methylation effects on S2(ππ∗) internal conversion in the simplest linear α,β-unsaturated carbonyl

Here you will find the dataset related to the article entitled: Deciphering methylation effects on S2(ππ∗) internal conversion in the simplest linear α,β-unsaturated carbonyl.

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critical_points_geometries.zip

This repository contains the XYZ files of the critical points computed at the hh-TDA-ωPBEh/6-31G(d,p) (hh-TDA) and SA5-XMS(Im=0.3)-CASPT2(10,9)/cc-pVDZ (XMSPT2) levels of theory. Also, exmaple input files for MECI and geometry optimizations for TeraChem (hh-TDA level) and BAGEL (XMS-CASPT2).

Notation:

• AC - Acrolein 
• CR - Crotanaldehyde
• MVK - Methylvinylketone 
• MA - Methacrolein 
• S0min - Minimum of S0 electronic state
• S1min - Minimum of S1 electronic state
• S2min - Minimum of S2 electronic state
• S1S0_MECI - Minimum energy conical intersection at S1 and S0 electronic states intersection
• S2S1_MECI - Minimum energy conical intersection at S2 and S1 electronic states intersection
• NTpyr, CCpyr, N.... relates to the label of different MECI structures. Information regarding this nomenclature can be found in the Supporting Information of the paper.

Computational details and extra information regarding these structures can be found in the main text and supporting information of the article. 

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AIMS_ICs.zip

This repository contains all the initial conditions (ICs) sampled to perform the ab-initio multiple spawning dynamics simulations for acrolein (AC), crotanaldehyde (CR), methylvinylketone (MVK), and methacrolein (MA).

For AC, CR, MVK and MA, 50 ICs were randomly sampled from a narrow window of 0.05 eV around 6.20 eV (from the calculated absorption spectra)

For CR, 10 additional ICs were also sampled in addition to the 50, to ensure that the observed stalling in population decay around 600-900fs in not due to undersampling.

All IC files are named as ICXXXX.dat where XXXX = randomly selected IC number

Each IC file contains the cartesian coordinates in Bohr and the corresponding nuclear velocities in Bohr/atomic unit.