Hydrogen Atom Positions and ADPs
Hydrogen Atom Positions and Atomic Discplacement Parameters (ADPs) can not be determined from X-ray diffraction, are they calculated?
Frequently Asked Questions
Selected questions that occurred.
This is a non-complete list of questions and topics that one might encounter when NoSpherA2 is used. If you are missing any information please contact us with your question!
Goodness of Fit
What does the Goodness of Fit tell me in NoSpherA2? Why is it sometimes worse than in the IAM?
Constraints & Restraints
Can I use Constraints and Restraints with NoSPherA2?
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