Excited state geometric optimization and maximum overlap method

Yifei Shi syf.ta... at gmail.com
Fri Mar 9 22:50:16 UTC 2018

Hi Matt,

Thanks for the info, that confirms what I suspected.


On Wednesday, March 7, 2018 at 3:01:20 PM UTC-5, Matt W wrote:
> Hi Yifei,
> everything you say is correct. We believe that the MOM method is 
> implemented correctly, but it does not seem to reliably converge to excited 
> states if other states are nearby. Sometimes changing the guess / alpha / 
> other settings helps, but nothing systematic.
> We are starting to work on TDDFT gradients, but there is no facility at 
> the moment. 
> In some cases you may be able to use ROKS, but I know very little about 
> that method.
> Matt
> On Wednesday, March 7, 2018 at 6:57:56 PM UTC, Yifei Shi wrote:
>> Hi,
>> I'm trying to do an excited state geo opt, but it seems that CP2K doesn't 
>> do force evaluation with TDDFT, and the only viable way is to use the 
>> maximum overlap method.
>> However when I try to calculate the excited state energy with MOM for a 
>> naphthalene molecule it always goes back to the ground state. I have 
>> attached the input file. From TDDFT calculation the first excited singlet 
>> state is mostly MO 64 to 65, I tried different ways to reoccupy the alpha 
>> MOs, like taking out 64 putting in 65, taking out 63,64, putting in 65,66, 
>> but it eventually goes back to the ground state. This did not happen with a 
>> simple test on water molecule. I'm not sure what is the problem.
>> Thanks for any suggestions!
>> Best,
>> Yifei
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