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StollLab / EasySpin

MATLAB toolbox for Electron Paramagnetic Resonance (EPR) spectroscopy
http://easyspin.org
MIT License
48 stars 25 forks source link

orca2easyspin: frame rotation bug #325

Closed stestoll closed 5 months ago

stestoll commented 5 months ago

Euler angles provided by orca2easyspin (Sys.AFrame etc.) are based on the tensor->molecular frame transformation, instead of the opposite (molecular frame -> tensor frame) that is used throughout EasySpin.

This bug and is present in versions 5.2.35 and 6.0.0-dev.53. It is unclear when it was introduced.

Thanks Claudia Tait for discovering this!

stestoll commented 5 months ago

This is now fixed with commits 2f4138b95d2fa292f825fd82c0b9de264278895f in the #main branch (for 6.x) and f45ba869eb4184d90076b7ae4168f5787272e45a in the release branch (for 5.x). Thanks @cetait for fixing this.