Frequency calculations depend on molecule orientation

duartegroup / autodE

automated reaction profile generation

https://duartegroup.github.io/autodE/

MIT License

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Open t-young31 opened 3 weeks ago

t-young31 commented 3 weeks ago

Frequency calculation is unstable if the principal axis lies along a cartesian axis. See https://github.com/duartegroup/autodE/pull/359#issuecomment-2455771508