[molpro-user] Question about FCI calculation

Sandipan Banerjee sandipan.physics at gmail.com
Tue Apr 6 21:37:22 BST 2010

Dear Molpro-users,

I am trying to calculate the $\Pi_{u}$ state of Be$_{2}^+$ dimer. When I 
run a point at a separation of 10 bohrs, the FCI program simply hangs. I 
am using Dunning's cc-pVTZ basis and doing an all electron valence FCI 

It is also strange that this same input file runs successfully at other 
points say at 9.8 bohrs and then fails again at 10 bohrs. So it is very 
strange that I can run few points on the grid, and then others I can't. 
Attached are the input and output files.

Any help in this regards would be highly appreciated.


Sandipan Banerjee
Grad Student
Dept. of Physics
Univ. of Connecticut
Storrs, CT 06269

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