[molpro-user] C4v symmetry
knowlespj at Cardiff.ac.uk
Mon Dec 18 08:39:37 GMT 2006
http://www.molpro.net/info/current//doc/manual/node34.html points out that Molpro uses only Abelian
point-group symmetry - so your C4v molecule will be treated internally using C2v. As stated in
http://www.molpro.net/info/current//doc/manual/node108.html you do not need to tell the
program what the symmetry is; it will figure it out from the geometry, although you can force to
lower symmetry if you want.
>>> "Ashwani Kumar Tiwari" <ashwanit at iitk.ac.in> 12/18/06 7:22 AM >>>
Can anyone please tell me how to specify C4v symmetry in molpro input file.
Ashwani Kumar Tiwari
C/O Prof. N. Sathyamurthy
Department of Chemistry
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