TS42 TD-DFT Dipole Polarizabilities as a function of imaginary frequency

<p><strong>How the data was generated</strong></p> <p>The list of molecules was taken from the paper <a href="https://doi.org/10.1103/PhysRevLett.102.073005">Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data</a>, Alexandre Tkatchenko and Matthias Scheffler, Phys. Rev. Lett. 102, 073005 (2009).</p> <p>Initial molecular geometries were obtained from the <a href="https://cccbdb.nist.gov">CCCBDB</a> database. Various electronic structure calculations were performed on these molecular geometries.</p> <p>Computational details can be found in the software section below and in the paper <a href="https://doi.org/10.1063/5.0115151">A new framework for frequency-dependent polarizable force fields</a>, YingXing Cheng and Toon Verstraelen, J. Chem. Phys. 157, 124106 (2022)</p> <p><strong>Software that was used</strong></p> <p>The optimized structures were initially published as supporting information in <a href="https://doi.org/10.1063/5.0115151">A new framework for frequency-dependent polarizable force fields</a>. For this work, the molecular structures were optimized using DFT at <code>B3LYP/aug-cc-pVDZ</code> level with <a href="https://gaussian.com/">GAUSSIAN16</a>.</p> <p>The MBIS partitioning was done with <a href="https://theochem.github.io/horton/2.1.1/index.html">Horton 2.1.1</a> and the distributed response calculations were done with the <a href="https://github.com/yingxingcheng/LRC-CD/tree/for_acks2w_paper"><code>for_acks2w_paper</code></a> 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.</p> <p>The TD-DFT reference data are calculated with <a href="https://daltonprogram.org/">Dalton 2020</a>.</p> <p><strong>Directory and file organization</strong></p> <ul> <li><code>README.md</code>: This file.</li> <li><code>structures/*.xyz</code>: the molecular structures optimized at the <code>B3LYP/aug-cc-pVDZ</code> level of theory.</li> <li><code>aDZ_lda_0.json</code>: the ACKS2&omega; polarizability for ℓ_max=0.</li> <li><code>aDZ_lda_1.json</code>: the ACKS2&omega; polarizability for ℓ_max=1.</li> <li><code>aDZ_lda_2.json</code>: the ACKS2&omega; polarizability for ℓ_max=2.</li> <li><code>aDZ_lda_3.json</code>: the ACKS2&omega; polarizability for ℓ_max=3.</li> <li><code>aDZ_lda_4.json</code>: the ACKS2&omega; polarizability for ℓ_max=4.</li> <li><code>aDZ_lda_tddft.json</code>: the reference results calculated using TD-DFT.</li> <li><code>aDZ_lda_1_00.json</code>: the charge-flow contribution to the ACKS2&omega; polarizability.</li> <li><code>aDZ_lda_1_11.json</code>: the dipole-dipole contribution to the ACKS2&omega; polarizability data with the dipole-dipole contribution.</li> <li><code>aDZ_lda_1_01.json</code>: the charge-dipole contribution to the ACKS2&omega; polarizability data with the charge-dipole contribution.</li> <li><code>aDZ_lda_1_10.json</code>: the dipole-charge contribution to the ACKS2&omega; polarizability data with the dipole-charge contribution.</li> </ul> <p><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.</p> <p><strong>File content details</strong></p> <p>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:</p> <ol> <li>Top level = the molecule name</li> <li>For each molecule, data is grouped by (imaginary) frequency.</li> <li>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 &alpha;_xx, &alpha;_xy, &alpha;_xz, &alpha;_yx, &alpha;_yy, &alpha;_yz, &alpha;_zx, &alpha;_zy, &alpha;_zz.</li> </ol>