[molpro-user] point group identification problem

Sham sham at theochem.uni-stuttgart.de
Tue Dec 21 18:38:25 GMT 2010

Dear Raman,

As Tatiana mentioned, please post full input and output file so that we 
can check if there any problem.

> btw you have "very short bonds", shouldn't the z1 coordinage be 
> rather (MINUS)-0.2771714009?
This could be also be due to use of wrong distance units.


More information about the Molpro-user mailing list