Hello. I am working with a water cluster, and I only needed to optimize one face. So, I used the option atoms noatoms to define an atom list and indicate which atoms are to be optimized, and which should be frozen. The optimization converged. However, I want to make a frequency calculation on the portion of my cluster that was optimized to rigorously determine the nature of the stationary point found (I expect a minima, so zero imaginary frequencies) but the frequency calculation doesn't find a minima, it doesn't converge.
In order to make the frequency calculation, I extracted the portion I optimized and performed a standard frequency calculation. Is there any way to not extract the portion, and perform the frequency calculation with the entire cluster indicating which Atoms are to be read in the frequency calculation and which not?. Thanks.
Hello Alejandro,
Usually indicating -1 in the atoms that you want to be frozen (in the input file) during the run of optimization/frequency calculations is enough.
If you want you can provide me the .log file to see the type of error.
The error is for convergence because of the initial structure or because of the memory??
In any case, you can add the next words that also work well when calculation does not converge: scf=(intrep,verytighlineq,direct,xqc,maxcyc=1500)
BR,
Julián-
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