Quantum Crystallography
- NoSpherA2: Non-Spherical Atomic Form Factors in Olex2
- NoSpherA2 Refinement: Selecting your Settings for the Refinement setup
- NoSpherA2 Properties: Visualizing results based on your wavefunction
- Frequently Asked Questions: Selected questions that occurred.
- Hydrogen Atom Positions and ADPs: Hydrogen Atom Positions and Atomic Discplacement Parameters (ADPs) can not be determined from X-ray diffraction, are they calculated?
- Goodness of Fit: What does the Goodness of Fit tell me in NoSpherA2? Why is it sometimes worse than in the IAM?
- Hardware Requirements: What are recommended specifications to run NoSpherA2?
- Localised Calculations: Can I perform local QM calculations?
- Molecular Orbitals: Can I calculate localised Molecular Orbitals?
- ORCA: How do I install ORCA?
- Basis Set: When to use which Basis Set
- Errors during partitioning: What to do in case of errors during the partitioning (NoSpherA2-Output)
- Errors during the wavefunction calculation: What to do in case of errors during the wavefunction calculation