ORCA Sulfur L-edge Source Files

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

Bibliographic Details
Main Author: Pamela H.W. Svensson
Format: Software
Language:unknown
Published: 2021
Subjects:
DFT
ROCIS
ORCA
X-ray
Induced
Fragmentation
Protonated
Cystine
L-edge
Orca
Online Access:https://zenodo.org/record/5018348
https://doi.org/10.5281/zenodo.5018348
Description
Summary: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

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