GitHub topics: polarizability
wolearyc/ramannoodle
Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and machine learning..
Language: Python - Size: 11 MB - Last synced at: 15 days ago - Pushed at: 17 days ago - Stars: 8 - Forks: 3
kolafaj/MACSIMUS
free classical molecular modeling and dynamics package
Language: C - Size: 6.13 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
ankit7540/dalton_works
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.
Language: Shell - Size: 75.2 KB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0
jmelcr/ecc_lipids
implicitly polarizable classical MD models of lipids
Language: Jupyter Notebook - Size: 56.3 MB - Last synced at: over 2 years ago - Pushed at: over 4 years ago - Stars: 1 - Forks: 3
ankit7540/Raman-Intensity-Approxmn-Test
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.
Language: Jupyter Notebook - Size: 752 KB - Last synced at: about 2 years ago - Pushed at: about 3 years ago - Stars: 0 - Forks: 0
ankit7540/H2-PolarizabilityMatrixElements
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 .
Language: Fortran - Size: 4.3 MB - Last synced at: about 2 years ago - Pushed at: almost 4 years ago - Stars: 2 - Forks: 2
ankit7540/H2-PolarizabilityDerivatives
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.
Language: Python - Size: 3.15 MB - Last synced at: about 2 years ago - Pushed at: over 5 years ago - Stars: 0 - Forks: 0