| 3:44:44 PM PDT - Mon, Sep 24th 2012 |
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Aggelos,
If you do a
grep "@"
on the output file, do you get multiple lines? If not, your optimization has not done a step yet. After each step generally a geometry is printed, look for "Step X" X being a number in the output.
Remember, the CCSD/CCSD(T) geometry optimizations are done using numerical gradients. Depending on the number of atoms it will have to do a significant number of displacements to get the gradient and make a step.
Bert
[QUOTE=Aggelos.avramopoulos Sep 24th 9:30 am]Dear NWCHEM users,
i want to make some CCSD/CCSD(T) optimizations using NWCHEM.
Due to limit restrictions the comp. stopped. I have two questions:
A) How can i visualize the current structure. As far as i can see no
coordinates, except the initial ones, are given.
B) How to restart the process from the last successfull opt. geometry?
Thanks in advance for any help.
Aggelos Avramopoylos
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