Pinned Loading
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normal-mode-displacer
normal-mode-displacer PublicDisplace atomic coordinates along molecular normal modes.
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Python xyz file reader
Python xyz file reader 1import numpy as np
23def read_xyz(self, fname):
4"""Read a .xyz file"""
5with open(fname, "r") as xyzfile:
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quantics-spectra
quantics-spectra PublicRead quantics output and gwpcentres files to generate xyz files and quantum chem input files.
Python 1
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using-vcham
using-vcham PublicHow to use VCHam - a program to calculate the vibronic coupling Hamiltonian.
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