[molpro-user] point group reg

Rajagopala Reddy seelam srgreddyseelam at yahoo.co.in
Wed Dec 24 16:07:07 GMT 2008

Dear molpro users,

        I am trying to do mrci calculations on distorted geometry of  B5 cluster.I had the follwing geometry corresponds to c1 point group.But I need cs point group.How can I specify that.I know we can do it if we write geometry in z-matrix form.but I need Cartesian coordinate format.Can I specify my point group (cs) explicitly in Cartesian coordinate form.

 The following is my input

  !Distortion along normal mode N   1 by + 0.250 Q
 ***,coupling constants
 basis = aug-cc-pvdz
 geomtyp = xyz
 geometry = {5,
  b       0.024797       0.000000       0.699938
  b      -0.013876       1.631230       0.531535
  b       0.001478       0.810264      -0.881504
  b       0.001477      -0.810264      -0.881504
  b      -0.013876      -1.631230       0.531535

Thank you in advance
                                                                                 Rajagopala Reddy.Seelam

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