[CPMD-list] About molecular point groups

[Erik Santiso]

Dear all,

I have a question regarding the specification of molecular symmetry using
POINT GROUP MOLECULE. In the manual it says that the molecule has to be
oriented so that the principal axis is along the z direction and vertical
symmetry planes are orthogonal to the x axis (there's also an old message
saying that it that the vertical symmetry plane should be the xz axis too,
was this for an older version of CPMD?) Now, the question is: what if
there are two vertical planes that are orthogonal to each other (like, for
example, in cis-1,3 butadiene)? Is it OK to just choose one of them?

Thanks (as usual) for your help,

Erik.

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I used to think I was indecisive, but now I'm not so sure...