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!

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?

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?


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