Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and ML/AI.

Set of data on polarizability and a python program for the interpolation (of wavelength dependent polarizability) and computation of the matrix elements(for rovibrational states) for molecular hydrogen (and its isotopologues) within the ground electronic state .

implicitly polarizable classical MD models of lipids

Setting up, run calculation and extracting relevant output data from the output file of QM package DALTON. Script for adapting basis from EMSL for custom atom basis options in DALTON.

free classical molecular modeling and dynamics package

Python module implementing the collocation method for 1D ro-vibrational Schroedinger equation. This repo also includes datasets on ro-vibrational wavefunctions and polarizabilities of 12 diatomic molecules.

Set of data on polarizability with programs for obtaining the derivative of polarizability invariants (for H2, HD and D2) for specific inter-nuclear distance specific to a state defined by rovibrational wavefunction.