How to Restart Optimization Calculation

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varuniitr
Posts: 69
Joined: 26 Mar 2014, 10:28
First name(s): Varun
Last name(s): Kundi
Affiliation: IIT Roorkee
Country: India

How to Restart Optimization Calculation

Post by varuniitr » 02 Aug 2014, 06:03

Dear LSDALTON Users,
I tried the geometry optimization using 6-31G basis set. Now I want to optimize it using 6-31G*. How can I restart the calculation using 6-31G* basis set from the final geometry at 6-31G because the format of final geometry coordinates is very difficult to set into .mol file.
How can I visualize the output file by LsDalton?

simensr
Posts: 182
Joined: 28 Aug 2013, 09:54
First name(s): Simen
Middle name(s): Sommerfelt
Last name(s): Reine
Affiliation: University of Oslo
Country: Norway

Re: How to Restart Optimization Calculation

Post by simensr » 27 Aug 2014, 09:14

Good point!
In the run directory each geometry is stored as MOLECULE.XXX, where XXX is the current geometry step. On convergence the final geometry is stored in MOLECULE.OUT. These files are in a format that can be used as input for a subsequent calculation. However, at current, I see no good way to extract MOLECULE.OUT through the lsdalton script. I will add a solution for this for the next release. For now, it is possible to keep the scratch directory with -D option, and then extract the MOLECULE.OUT from the scratch directory manually when the calculation has finished.

Kind regards,
Simen

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