Anders Steen Christensen

icon indicating a website link www.qmlcode.org

icon company Iambic Therapeutics, Inc. icon location 🇩🇰 Denmark icon location Lead Machine Learning Researcher @ Iambic Therapeutics

Results 2 issues of Anders Steen Christensen

Possible printing bug for reduced masses from Hessian calculations

1 comment

Hi! I am trying to get the reduced masses from a Hessian calculation at the GFN1-xTB level. I get vastly different valuies compared to using the `qcore` implementation of the...

bug
easy to fix

Minor unit confusion, dipole moments

4 comment

Just a minor inconsistency: In the data.rst file, moments are listed as given in atomic units. while in the data_notes.rst the unit is listed as Debye. I think it should...

docs