Research data supporting "Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes"
Repository URI
Repository DOI
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Type
Dataset
Change log
Authors
Huỳnh, Bằng
Description
Raw Q-Chem outputs for metadynamics calculations Raw Q-Chem outputs for reconvergence calculations into individual states Raw Q-Chem outputs for NOCI calculations Raw pickled Python dictionaries (.sd files) containing symmetry-equivalent states generated by SymmetryTools in QCMagic Symmetry analysis results
Version
Software / Usage instructions
The README file contains an explanation of the organisation of the dataset.
The dataset is divided into several .tar.bz2 file which can be untarred easily using the command `tar -xvjf file.tar.bz2`.
Most files are simple text files that can be viewed with any text editors.
.sd files are pickled Python dictionaries that can be unpickled and treated as normal dictionaries in Python.
Keywords
qchem, qcmagic, electronic structure, transition-metal complexes, symmetry, NOCI
Publisher
Sponsorship
Royal Society (uf110161)
Jardine Foundation
Cambridge Commonwealth, European & International Trust
Peterhouse, Cambridge
Royal Society's University Research Fellowship (UF110161)