[adf-list]从融合的磁带21计算属性的最佳方式

Alexei Yakovlev. yakovlev在scm.com
Mon 1月25日16:15:04 CET 2016

Dear Tim,

The property-only jobs apply only to a handful of properties, that 
require post-ADF programs to be executed, for example NMR or some of the 
ESR properties. All other properties, including the Bader analysis, 
usually require a full single-point ADF calculation. Restarting from a 
converged t21 is a way to speed the thing up but you definitely should 
not limit the number of SCF cycles to 1 if you want a correct property 
calculation.

Kind regards,
Alexei

On 24/01/2016 03:44, Tim Wilson wrote:
> The properties only job type doesn’t appear to work for all 
> properties. Specifically, Bader analysis properties only jobs don’t 
> appear to do anything. I’ve resorted to setting a very high SCF 
> convergence and limiting the number of SCF cycles to 1, then 
> re-running a single point with Bader properties selected with the 
> converged tape21 as a restart file. Is this the current way to 
> accomplish this?
>
> Thanks,
> Tim
>
> Tim Wilson
> Colorado School of Mines — Applied Chemistry
> Molecular Theory Group — Research Associate
>
>
>
> _______________________________________________
> ADFlist mailing list
> ADFlist at scm.com
> http://lists.tofoba.com/mailman/listinfo/adflist

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <//lists.tofoba.com/pipermail/adflist/attachments/20160125/cd30ba3e/attachment-0001.html>


有关Adflist邮件列表的更多信息