Dipole-Polarisability program

This program computes the dipole moment, polarizability and polarizability anisotropy as well as radial distribution functions, cosine functions, translational and rotational auto- and cross-correlation functions, translational and rotational kinetic energies for a number of aqueous systems (e.g., pure liquid water, NaF, NaCl, Na₂SO₄, MgCl₂ MgSO₄, KF) that were simulated using CP2K, Gromacs, TinkerHP, and Tinker Softwares.

The molecular dipole moment and polarizability are calculated using the first- and second-hyperpolarizabilities extended dipole-induced-dipole model reported in my papers [1,2]. The cheif advantage of this program is that it includes the effects of external electric field in the dipole moment and polarizability calculations.

Note for USERS: @Reach me via [email protected]. Upon request, a minimal assistance will be provided for setting up my program and calculating dipole moment, polarizability and other parameters for your MD trajectories.

References

1. [Naveen Kumar Kaliannan, Hossam Elgabarty & Thomas D. Kühne (2022), in preparation ](link will be updated soon)

2. Vasileios Balos, Naveen Kumar Kaliannan, Hossam Elgabarty, Martin Wolf, Thomas D. Kühne & Mohsen Sajadi (2022) Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water, Nature Chemistry