DOI: 10.6084/m9.figshare.5908921
title: Dataset for: Beerepoot, Alam, Bednarska, Bartkowiak, Ruud and Zalesny: "Benchmarking the performance of exchange-correlation functionals for predicting two-photon absorption strengths".

description: ## OverviewThis dataset contains all used scripts and reported data from the following manuscript:Beerepoot, Alam, Bednarska, Bartkowiak, Ruud and Zalesny: "Benchmarking the performance of exchange-correlation functionals for predicting two-photon absorption strengths".We refer to the publication for details about the molecular structures (including numbering) and the computational procedure.## File structureThe data are included in a three separate folders for time-dependent density functional theory ('TDDFT') calculations from GAMESS-US, RI-CC2 calculations ('RICC2') from TURBOMOLE and general few-state model ('GFSM') calculations using the developed scripts. The structure of each of these three folders is described below.#### Folder 'GFSM'This folder contains output files from two scripts and the two scripts themselves:1. script 'dft-gfsm.sh' for general few-state model calculations acting on GAMESS-US TDDFT output files;2. script 'cc-gfsm.sh' for general few-state model calculations acting on TURBOMOLE RI-CC2 output files.Both scripts are written by Md. Mehboob Alam (mehboob.alam@uit.no, mehboob.cu@gmail.com).Please note: Path names need to be changed in the script when used on other files.The folder contains six subfolders for the six organoboron N,C chelates: NC1, NC2, NC3, NC4, NC5 and NC6.Each of the subfolders contains one output file ('output.txt') for each of the following eight methods: six density functionals (B3LYP, BLYP, CAM-B3LYP, LC-BLYP, PBE and PBE0) and either RI-CC2 using unrelaxed ground-state dipole moments ('unrelaxed_gsdm') or using relaxed ground-state dipole moments ('relaxed_gsdm').The names of the script output files contain the molecule name, the method and the basis set, which is cc-pVDZ in all cases.#### Folder 'RICC2'This folder contains six subfolders for the six organoboron N,C chelates: NC1, NC2, NC3, NC4, NC5 and NC6.Each of the subfolders contains three subfolders with output from RI-CC2 calculations from TURBOMOLE:1. 'gsprop' with input ('control'), SCF output ('dscf.out') and RI-CC2 output ('ricc2.out') with (relaxed and unrelaxed) ground-state dipole moments;2. 'esprop' with input ('control'), SCF output ('dscf.out') and RI-CC2 output ('ricc2.out') with excited-state and transition dipole moments;3. 'tpa' with intput ('control'), SCF output ('dscf.out') and RI-CC2 output ('ricc2.out) with quadratic response two-photon absorption calculations. For molecules 1 and 2, there are two subfolders: one for cc-pVDZ and one for aug-cc-pVDZ results. For molecules 3 to 6, there is one folder with cc-pVDZ results.#### Folder 'TDDFT'This folder contains six subfolders for the six organoboron N,C chelates: NC1, NC2, NC3, NC4, NC5 and NC6.Each of the subfolders contains four GAMESS US output files for each of the six density functionals:1. 'tpa.log' with output from TDDFT quadratic response two-photon absorption calculations;2. 'esm_01.log' with ground-state dipole moments, transition dipole moments and excited-state dipole moments for the first excited state;3. 'esm_02.log' with ground-state dipole moments, transition dipole moments and excited-state dipole moments for the second excited state;4. 'esm_03.log' with ground-state dipole moments, transition dipole moments and excited-state dipole moments for the third excited state.The names of the GAMESS US output files contain the molecule name, the functional, the basis set (which is cc-pVDZ in all cases) and the type of output file.