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Linear Molecule Vibrations

See original GitHub issue

Vibrations for linear molecules are not currently parsed correctly for ORCA (and I believe other programs). Furthermore, there are currently tests that check if there are 3*N - 6 modes; in linear molecules this should be 3*N - 5. I’ve submitted PR #425 that changes these tests and updates parsing for ORCA. It would probably be a good idea to check if all parsers can correctly deal with linear molecules.

Issue Analytics

State:
Created 6 years ago
Reactions:1
Comments:20 (17 by maintainers)

Top GitHub Comments

1reaction

langnercommented, May 18, 2019

Thanks for confirming.

1reaction

berquistcommented, Aug 24, 2017

I haven’t looked at @jevandezande’s PR yet, but this is the ORCA output for HF:

-----------------------
VIBRATIONAL FREQUENCIES
-----------------------

   0:         0.00 cm**-1
   1:         0.00 cm**-1
   2:         0.00 cm**-1
   3:         0.00 cm**-1
   4:         0.00 cm**-1
   5:      4473.89 cm**-1

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