Published June 23, 2021 | Version v1
Software Open

ORCA Sulfur L-edge Source Files

Creators

  • 1. Uppsala University

Description

ORCA input files for calculations found in the paper "X-ray Induced Fragmentation of Protonated Cystine".

CONTENTS

  • Input file for geometry optimization of protonated Cystine molecule 
  • Fully optimized geometry
  • Input file for DFT/ROCIS calculation to simulate S L-edge 

Files

Input_files.zip

Files (2.5 kB)

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md5:647d7cac135dd539c3d299abbf30e6e8
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