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ankit7540

ankitraj.github.io

Github Pages template for academic personal websites

bash_scripts

General bash scripts for automating daily tasks

conversion-raman-cross-sections

Set of python functions to aid in converting Raman cross-section values, including unit conversion

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.

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.

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 .

igorpro_all_in_directory

A set of IgorPro procedures which run over all waves (whose name have a string followed by index ie. a number)

intensitycalbr

Intensity calibration procedure for spectrometers using multichannel detectors using spectroscopic intensity ratios as standards. (This is for relative intensity calibration and data from all available Raman bands are treated simultaneously to get wavelength/wavenumber dependent sensitivity after performing the established steps for intensity calibration.)

lv-buildingblocks

Basic VIs for LABVIEW applications

mappingspec_analysis

Set of procedures for analysis of mapping (spectroscopic) data

mcr_analysis

nsd

Numerical Software Development

nsdhw_20sp

Numerical software development homework for 20SP

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.

ramanspec_basicoperations

Procedures (for IgorPro) to perform operations needed in day to day analysis of spectroscopic data. For example, Raman or infrared spectra where the data is structured as array of 1-D or 2-D waves.

ramanspeccalibration

A repository containing programs for determining the intensity calibration curve (or the wavelength sensitivity) for Raman spectrometers (and more) from the rotational Raman spectra of diatomic hydrogen and its isotopes.

schroedinger-diatomic

Set of programs developed in IgorPro for the numerical solution of the radial-nuclear equation for diatomic molecules, to obtain the energy levels and the wavefunctions for the rotation-vibration states. In the related research, these programs were used for H2 and isotopologues.

swportal

Portal website for sciwork: https://sciwork.dev/