[molpro-user] Au dimer

jaroslav granatier j.granatier at gmail.com
Fri Mar 6 13:06:04 GMT 2015

Dear MOLPRO users.

I'm trying to calculate the energy of gold dimer by the MOLPRO 2010
version. However, the calculation fails at the SCF level with message
"GLOBAL ERROR fehler on processor   0".
I think, the problem arises with the Au atoms, because if I change the Au
atoms for example by Hg atoms (same wf, occupied, basis set with same
exponents and coefficients), the calculation runs without problem.
However, the Keyword "GPrint" show, the Nuclear Potential Energy is
The input file is attached.

This problem is only for MOLPRO 2010, MOLPRO 2009 runs without problems.

Thank you for your help.
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