Topic: polarizability Goto Github
Some thing interesting about polarizability
Some thing interesting about polarizability
polarizability,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.
User: ankit7540
polarizability,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.
User: ankit7540
polarizability,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 .
User: ankit7540
polarizability,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.
User: ankit7540
polarizability,implicitly polarizable classical MD models of lipids
User: jmelcr
polarizability, free classical molecular modeling and dynamics package
User: kolafaj
Home Page: http://old.vscht.cz/fch/software/macsimus/index.html
polarizability,Modern Python API for computing Raman spectra from phonon and molecular dynamics calculations. Includes VASP interfaces.
User: wolearyc
Home Page: https://ramannoodle.readthedocs.io
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