[molpro-user] error occurs when running optg
noway56 at gmail.com
Thu Apr 29 16:44:46 BST 2010
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
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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