[ase-users] getting molecule symmetry number for thermochemistry

[John Kitchin]

Hi everyone,

In the ase thermochemistry module:
https://wiki.fysik.dtu.dk/ase/_modules/ase/thermochemistry.html#IdealGasThermo

there is a need for a symmetry number:

symmetrynumber : integer symmetry number of the molecule. See, for example,
Table 10.1 and Appendix B of C. Cramer "Essentials of Computational
Chemistry", 2nd Ed.

Does anyone know of a more accessible source for the symmetry number, or a
python library that can calculate it?

Thanks,

John

-----------------------------------
Professor John Kitchin (he/him/his)
Doherty Hall A207F
Department of Chemical Engineering
Carnegie Mellon University
Pittsburgh, PA 15213
412-268-7803
@johnkitchin
http://kitchingroup.cheme.cmu.edu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20210322/e85d1501/attachment.htm>