[ADF-LIST] Gaussian's stable=opt

Erik van Lenthe vanlenthe at scm.com
Tue Oct 17 14:45:44 CEST 2017

Dear Sam Stoneburner,

In ADF there is not such an option.
I'm not a Gaussian user, but possibly this option means a stability with 
respect to changing the SCF solution, for example, to an 
spin-unrestricted one.
In the particular case if an spin-unrestricted calculation solution 
gives a lower energy than a spin-restricted one, in ADF one should do a 
separate calculation.
Also in case of molecular symmetry, ADF will use such symmetry during 
the calculation, and does not tell whether a broken symmetry might be 
lower in energy.

Best regards,
Erik van Lenthe

You wrote:
> Hi,
> I am just starting to use ADF. I have only used Gaussian before, and 
> whenever I did geometry optimizations I would always follow it with a 
> stable=opt calculation to confirm the stability of the optimized geometry.
> Does ADF have a similar feature? Or can anyone tell me what about ADF 
> might be different that might make it unnecessary to do a check like 
> that in an independent step?
> Thanks,
> Sam Stoneburner
> Gagliardi group
> Department of Chemistry
> University of Minnesota
> _______________________________________________
> ADFlist mailing list
> ADFlist at scm.com
> https://lists.scm.com/mailman/listinfo/adflist

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