Hydrogen Atom Positions and Atomic Discplacement Parameters (ADPs) can not be determined from X-ray diffraction, are they calculated?
Frequently Asked Questions
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!
What does the Goodness of Fit tell me in NoSpherA2? Why is it sometimes worse than in the IAM?
Can I use Constraints and Restraints with NoSPherA2?
What are recommended specifications to run NoSpherA2?
Can I perform local QM calculations?
Can I calculate localised Molecular Orbitals?
How do I install ORCA?
When to use which Basis Set
What to do in case of errors during the partitioning (NoSpherA2-Output)
What to do in case of errors during the wavefunction calculation