[adf-list] excitedgo,具有范围分隔的功能

Erik van Lenthe. vanlenthe在scm.com
星期三,2016年7月15:30:19

Dear Jacob Parker,

In ADF 2016 excited state gradients are not implemented (correctly) for 
LibXC functionals.
In ADF 2016 excited state gradients cannot be used with range-separated 
functionals.

Best regards,
Erik van Lenthe
SCM
> Hello ADF users and developers,
>
> I was wondering if there are any methods to use range separated 
> functionals--particularly the ones provided from the LibXC 
> documentation-- in conjunction with the excited state geometry 
> optimizer ADF provides. I have attempted to run a calculation with a 
> range separated functional (LRC_WPBEH), but run into an error caused 
> by using a range separated functional with TDDFT gradients. Thus, I am 
> wondering if anyone knows any methods to apply range separated 
> functionals in conjunctional with the excited state geometry optimizer.
>
> Best,
> Jacob Parker
>
>
>
>
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