Skip to content

Maurer group documentation

Castep deltascf molpdos

Initializing search

maurergroup/MaurerGroupDocs

Maurer group documentation

maurergroup/MaurerGroupDocs

Maurer group documentation
Experimental Techniques in Surface Science
Group Nodes
Group Responsibilities
HPC infrastructure
Induction for new group members
Lab Handbook
Presentation Skills
Recommended reading
Useful software & group licenses
Coding
Coding
Complex workflows
Complex workflows
- Ml gas surface dynamics
Electronic structure
Electronic structure
- Embedding Integral Generator
- ASE
- CASTEP XPS and NEXAFS Tutorial
- CASTEP
- Castep deltascf molpdos Castep deltascf molpdos
  Table of contents
  - How to perform DeltaSCF, linear expansion DeltaSCF, and MOpDOS calculations with CASTEP
- FHI-aims ΔSCF Tutorial
- FHI-aims
- GPAW
- ORCA
- TURBOMOLE
Julia
Julia
Machinelearning
Machinelearning
Visualisation
Visualisation

Table of contents

How to perform DeltaSCF, linear expansion DeltaSCF, and MOpDOS calculations with CASTEP

PaBTGwNU90mvkJzfE7+LNw==;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

This content is protected with AES encryption.

Contact your administrator for access to this page.

September 19, 2023 September 19, 2023

Copyright © 2022 Reinhard Maurer

Made with Material for MkDocs