[molpro-user] error occurs when running optg
MayAJ1 at cardiff.ac.uk
Fri Apr 30 14:08:33 BST 2010
Is this the final output of the job? When I try to reproduce I do not
get a failure at this point, but further on due to a non-converged
Hartree-Fock calculation during one of the optimization points of optg:
? No convergence
? The problem occurs in rhfpro
or is this a different error? The failure to converge should also be
warned about in the log file too.
Can you send the full output and log files of the job?
On 29/04/10 16:44, 迷阳 wrote:
> I met some problems when running the optg on molpro, the job just stop
> when reading or writing the geometry and does not take any further
> actions. It could be some setup problem, but I can not figure out where
> the problem is. Could you give me some suggestion on this?
> the simplest input as
> ***,laO2 geometry optimization
> r=2.21 ang
> O, La, r
> O, La, r, O, a}
> error message comes out as
> PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J.
> *** Long output written to logfile /scratch/batch/651799/LaO2_rhf.log ***
> Geometry optimization using default procedure for command RHF-SCF
> Geometry written to block 1 of record 700
> Job ran on Machine=co-compute1
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