Rotation Entropy for non-Abelian point group sym and CC-methods.


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Gets Around
Hi.

Rotation entropy of molecule depends on its pont group and symmetry number thereof, as described http://cccbdb.nist.gov/thermo.asp (eq 19), but when using CC-methods only abelian point groups is allowed.

In the case of highly symmetric compounds such as cubane or dodecahedrane incorrect values of rotation entropy are obtained.