DOI: 10.5281/zenodo.8047105
title: TS42 TD-DFT Dipole Polarizabilities as a function of imaginary frequency

description: <strong>How the data was generated</strong> The list of molecules was taken from the paper Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data, Alexandre Tkatchenko and Matthias Scheffler, Phys. Rev. Lett. 102, 073005 (2009). Initial molecular geometries were obtained from the CCCBDB database. Various electronic structure calculations were performed on these molecular geometries. Computational details can be found in the software section below and in the paper A new framework for frequency-dependent polarizable force fields, YingXing Cheng and Toon Verstraelen, J. Chem. Phys. 157, 124106 (2022) <strong>Software that was used</strong> The optimized structures were initially published as supporting information in A new framework for frequency-dependent polarizable force fields. For this work, the molecular structures were optimized using DFT at <code>B3LYP/aug-cc-pVDZ</code> level with GAUSSIAN16. The MBIS partitioning was done with Horton 2.1.1 and the distributed response calculations were done with the <code>for_acks2w_paper</code> branch of the <code>LRC-CD</code> python package. <strong>Note</strong>: The LRC-CD package is still a private repository, but it is available upon proper request. The TD-DFT reference data are calculated with Dalton 2020. <strong>Directory and file organization</strong> <code>README.md</code>: This file. <code>structures/*.xyz</code>: the molecular structures optimized at the <code>B3LYP/aug-cc-pVDZ</code> level of theory. <code>aDZ_lda_0.json</code>: the ACKS2ω polarizability for ℓ<sub>max</sub>=0. <code>aDZ_lda_1.json</code>: the ACKS2ω polarizability for ℓ<sub>max</sub>=1. <code>aDZ_lda_2.json</code>: the ACKS2ω polarizability for ℓ<sub>max</sub>=2. <code>aDZ_lda_3.json</code>: the ACKS2ω polarizability for ℓ<sub>max</sub>=3. <code>aDZ_lda_4.json</code>: the ACKS2ω polarizability for ℓ<sub>max</sub>=4. <code>aDZ_lda_tddft.json</code>: the reference results calculated using TD-DFT. <code>aDZ_lda_1_00.json</code>: the charge-flow contribution to the ACKS2ω polarizability. <code>aDZ_lda_1_11.json</code>: the dipole-dipole contribution to the ACKS2ω polarizability data with the dipole-dipole contribution. <code>aDZ_lda_1_01.json</code>: the charge-dipole contribution to the ACKS2ω polarizability data with the charge-dipole contribution. <code>aDZ_lda_1_10.json</code>: the dipole-charge contribution to the ACKS2ω polarizability data with the dipole-charge contribution. <strong>Note</strong>: The results in <code>aDZ_lda_1_01.json</code> and <code>aDZ_lda_1_10.json</code> can be added to obtain the complete charge + dipole contribution to the polarizability. <strong>File content details</strong> Each JSON file corresponds to a specific multipole contributions, as explained above. The JSON files contains a hierarchical set of <em>dictionaries</em> (or <em>objects</em>), structured as follows: Top level = the molecule name For each molecule, data is grouped by (imaginary) frequency. For each molecule and frequency, a <em>list</em> (or <em>array</em>) of 9 elements represent components of the dipole polarizability tensor in the order α<sub>xx</sub>, α<sub>xy</sub>, α<sub>xz</sub>, α<sub>yx</sub>, α<sub>yy</sub>, α<sub>yz</sub>, α<sub>zx</sub>, α<sub>zy</sub>, α<sub>zz</sub>.