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model_spinorbitmerism

Codes used to generate the data and Figures of "Competition between Spinmerism and Spin-orbit for a d2 Metal Ion in An Open-Shell Ligand Field"

https://github.com/pablo-r0/model_spinorbitmerism

Science Score: 44.0%

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Keywords

model quantum-chemistry spectroscopy spin-orbit-coupling spinmerism
Last synced: 6 months ago · JSON representation ·

Repository

Codes used to generate the data and Figures of "Competition between Spinmerism and Spin-orbit for a d2 Metal Ion in An Open-Shell Ligand Field"

Basic Info
  • Host: GitHub
  • Owner: Pablo-R0
  • Language: Jupyter Notebook
  • Default Branch: main
  • Homepage:
  • Size: 2.42 MB
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  • Watchers: 1
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Topics
model quantum-chemistry spectroscopy spin-orbit-coupling spinmerism
Created over 1 year ago · Last pushed over 1 year ago
Metadata Files
Readme Citation

README.md

SpinOrbitMerism

This repository contains two jupyter notebooks (.ipynb) that explain how to reproduce the data and the figures in the article: "Interplay between Spinmerism and Spin-orbit for a d2 Metal Ion in An Open-Shell Ligand Field" of P. Roseiro, A. Shah, S. Yalouz and V. Robert.

It needs the package QuantNBody (https://github.com/SYalouz/QuantNBody.git). The HOWTOINSTALL_QUANTNBODY.txt file guides the installation.

The .py files in /bulk_codes are bulkier versions (for Spyder, e.g.) of the tutorials.

To install QuantNBody and jupyter-notebook

``` conda create -n quant conda activate quant

conda install -c psi4 psi4 conda install pip conda install numpy pip install matplotlib

git clone -b ReplacingLILMATRIX https://github.com/SYalouz/QuantNBody.git cd QuantNBody python -m pip install -e .

conda install notebook ```

Owner

  • Login: Pablo-R0
  • Kind: user

Citation (CITATION.cff) 

cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
- family-names: "ROSEIRO"
  given-names: "Pablo"
  orcid: "https://orcid.org/0000-0002-8229-2064"
title: "Model_SpinOrbitMerism"
version: 0.1.0
date-released: 2024-09-03
url: "https://github.com/Pablo-R0/Model_SpinOrbitMerism"

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