Linear Molecule Vibrations
See original GitHub issueVibrations 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 Results From Across the Web
Vibrational spectroscopy of linear molecules - Wikipedia
To determine the vibrational spectroscopy of linear molecules, the rotation and vibration of linear molecules are taken into account to predict which ...
Read more >Number of Vibrational Modes in a Molecule
The normal modes of vibration are: asymmetric, symmetric, wagging, twisting, scissoring, and rocking for polyatomic molecules. Symmetric ...
Read more >Normal Modes of Vibration | CH 431 Inorganic Chemistry
These fundamental vibrations are referred to as "normal modes". Thus, a non-linear molecule has 3N-6 normal modes. For water the number of normal...
Read more >Extra vibrational mode in linear molecule
A linear molecule on the other hand can only rotate in two directions that result in the use of energy. Those two directions...
Read more >16.1 Molecular Vibrations
A linear molecule has an orientation which can be specified using only two angles. As a result, linear molecules have 3N - 5...
Read more >
Top Related Medium Post
No results found
Top Related StackOverflow Question
No results found
Troubleshoot Live Code
Lightrun enables developers to add logs, metrics and snapshots to live code - no restarts or redeploys required.
Start Free
Top Related Reddit Thread
No results found
Top Related Hackernoon Post
No results found
Top Related Tweet
No results found
Top Related Dev.to Post
No results found
Top Related Hashnode Post
No results found
Thanks for confirming.
I haven’t looked at @jevandezande’s PR yet, but this is the ORCA output for HF: