gharib85 / 1d-dvr Goto Github PK

Hello!

A brief tutorial:

Most of the information that you are probably looking for is in dvrClass.py.

The two files calcHOA.py and calcEtherScanData.py use the dvr class to calculation the vibrational energies and wavefunction for 1) the harmonic oscillator fit to H2 and 2) hydronium-ether OO scan.

You should probably first test those two files.  The correct ZPE for them are:
calcHOA.py HO scan data 2202.04141271, Harmonic Osc. analytical function: 2202.08556424, Morse: 2128.16912901  wavenumbers
 
calcEtherScanData.py 148.725045536 wavenumbers

Then for your new system, copy one of those two files and edit accordingly.  Updates dvrCalc.py may be necessary as well because it does not cover all possible molecular systems.


git instructions:

coming soon!