[molpro-user] Au dimer

Andy May MayAJ1 at cardiff.ac.uk
Wed Mar 11 09:48:38 GMT 2015


I ran your input with Molpro 2010 and it completed with no problem.

Can you send the output file, and also details of the Molpro install 
(eg. was it a binary/source install etc.)?

Best wishes,


On 06/03/15 13:06, jaroslav granatier wrote:
> 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
> evaluated.
> 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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