I am using material studio to simulate the excited state and fluorescence mechanism of 4-dimethylamino-2’-hydroxchalcone. I am interested in finding the rate between excited state intramolecular proton transfer and twisting of molecule to determine which ever happen first. What module should I use and which task is suitable in finding the timeframe of the transition?
Maybe you can explore the castep module with tddft.
You might consider also using OpenMolcas (free) for multireference methods.
Hi Daniel, thank you for replying me! Sorry I am new to the quantum chemistry. What is the difference between CASTEP and Dmol3 module because currently I am using Dmol3 module to simulate the molecule. Moreover, can you explain in details which task to be used or properties needed to be checked in CASTEP with TDDFT?
If I remember correctly, CASTEP is using plane waves and Dmol3 gaussian-type basis sets. If you go Electronic excitations inside Properties, I think that this is doing TDDFT.
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