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

How the data was generated

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)

Software that was used

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 B3LYP/aug-cc-pVDZ level with GAUSSIAN16.

The MBIS partitioning was done with Horton 2.1.1 and the distributed response calculations were done with the for_acks2w_paper branch of the LRC-CD python package. Note: 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.

Directory and file organization

README.md: This file.

structures/*.xyz: the molecular structures optimized at the B3LYP/aug-cc-pVDZ level of theory.

aDZ_lda_0.json: the ACKS2ω polarizability for ℓmax=0.

aDZ_lda_1.json: the ACKS2ω polarizability for ℓmax=1.

aDZ_lda_2.json: the ACKS2ω polarizability for ℓmax=2.

aDZ_lda_3.json: the ACKS2ω polarizability for ℓmax=3.

aDZ_lda_4.json: the ACKS2ω polarizability for ℓmax=4.

aDZ_lda_tddft.json: the reference results calculated using TD-DFT.

aDZ_lda_1_00.json: the charge-flow contribution to the ACKS2ω polarizability.

aDZ_lda_1_11.json: the dipole-dipole contribution to the ACKS2ω polarizability data with the dipole-dipole contribution.

aDZ_lda_1_01.json: the charge-dipole contribution to the ACKS2ω polarizability data with the charge-dipole contribution.

aDZ_lda_1_10.json: the dipole-charge contribution to the ACKS2ω polarizability data with the dipole-charge contribution.

Note: The results in aDZ_lda_1_01.json and aDZ_lda_1_10.json can be added to obtain the complete charge + dipole contribution to the polarizability.

File content details

Each JSON file corresponds to a specific multipole contributions, as explained above. The JSON files contains a hierarchical set of dictionaries (or objects), structured as follows:

Top level = the molecule name

For each molecule, data is grouped by (imaginary) frequency.

For each molecule and frequency, a list (or array) of 9 elements represent components of the dipole polarizability tensor in the order αxx, αxy, αxz, αyx, αyy, αyz, αzx, αzy, αzz.