diatomic-molecules

There are 0 repository under diatomic-molecules topic.

susilehtola / x2dhf
Two-Dimensional Finite Difference Hartree-Fock Program
quantum-chemistry hartree-fock diatomic-molecules density-functional-theory
Language:Fortran 11
HPQC-LABS / potfit
Fits an anlalytic potential energy curve in order to reproduce spectroscopic or ab-initio data
chemistry computational-chemistry computational-physics curve-fitting diatomic-molecules energy fitting least-square-regression least-squares machine-learning mathematical-modelling physics potential quantum quantum-chemistry quantum-computing quantum-mechanics spectroscopy statistical-analysis statistics
Language:Roff 4
ihavalyova / DiAtomic
Software package for performing various computations of diatomic molecules.
diatomic-molecules energy-levels fitting wavefunctions line-intensities coupled-channels electronic-states deperturbation
Language:Python 4
fherreralab / DVR-Schrodinger-solver
This repository contains Fortran code that computes the rovibrational structure of a diatomic molecule in a given closed-shell electronic potential curve. The eigensystem is obtained by using Discrete Variable Representation (DVR).
diatomic-molecules dvr eigensystems fortran rovibrational-states
Language:Jupyter Notebook 3
HPQC-LABS / betaFit
computational-chemistry computational-physics curve-fitting diatomic-molecules energy fitting forcefield forcefield-parameterization least-square-regression least-squares machine-learning mathematics molecular-dynamics potential quantum quantum-chemistry quantum-mechanics spectroscopy statistical-analysis statistics
Language:Roff 1
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.
1d-schroedinger-equation diatomic-molecules numpy polarizability python raman-spectroscopy ro-vibration
Language:Jupyter Notebook