[molpro-user] FCI calculation for H3

Peter Knowles knowlespj at Cardiff.ac.uk
Wed Aug 31 20:54:55 BST 2005

This does indeed fail reproducibly. There is a bug which we will certainly try
to find and fix.

Note that the job does work if you use symmetry, which can be achieved by
giving a geometry either in internal coordinates or with the atoms placed in the
xy, xz or yz plane.


Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff
CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030
Email: KnowlesPJ at Cardiff.ac.uk Web:

>>> "Bastiaan J. Braams" <braams at mathcs.emory.edu> 31/08/2005 13:34:13 >>>
Dear Molpro user,

I would like advice about an FCI calculation for H3.  The following
job fails very quickly with a segmentation fault on my Intel system.

***,SP ENERGY FOR H3 doublet
  3       h3d.xyz-00000
H         1.78893575      1.73664337      0.41159189
H         2.32139768      1.27371181      0.47179363
H        -1.87184533     -1.76995798     -0.88345953

(The specific geometry is immaterial.)  Perhaps the system is simply
too large for an FCI calculation, but there is something odd.  If I
change the basis to just vtz then the job runs fine in just a minute
or so.  I would have thought that if an avtz basis for H3 is too
large, then probably H3 on a vtz basis is a very large problem as well
and might take hours.  So I am puzzled that an FCI calculation for H3
using the vtz basis is successful in a minute or so, but the same
calculation on an avtz basis fails.  Any advice?

Bastiaan J. Braams
braams at mathcs.emory.edu 
Emory University, Atlanta, GA

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