Dataset for the manuscript: Two-photon Absorption Cross-sections in Fluorescent Proteins Containing Non-canonical Chromophores Using Polarizable QM/MM

Data here included is part of the manuscript:<br>"Two-photon Absorption Cross-sections in Fluorescent Proteins Containing Non-canonical Chromophores Using Polarizable QM/MM"<br>This dataset contains four main folders divided as follows:<br><b>i)</b> oniom_optimized: .log output files corresponding to the optimized structures of the nCC-DsRed systems using QM/MM ONIOM scheme. <br><b>ii)</b> 1pa: .out files corresponding to the one-photon absorption computations performed in vacuum and using QM/MM PE scheme. <br><b>iii) </b>2pa: .out files corresponding to the two-photon absorption computations performed in vacuum and using QM/MM PE scheme.<br><br><b>iv)</b> pyframe: this folder includes an example set of files (PyFraME input and .pdb system files) useful to carry out the fragmentation of the system and obtaining the potential file (.pot) through PyFraME and LoProp. <br><br><br>