[CP2K-user] [CP2K:18134] need help in TDDFPT

[zijian zhou]

Dear JH
Thank you very much. I will try it soon
Best,
zijian zhou
在2022年12月1日星期四 UTC+8 17:51:32<jgh> 写道：

> Hi
>
> please use the new TDDFPT code available in newer versions of CP2K.
> You can find example inputs in the tests/QS directory, e.g.
>
> tests/QS/regtest-tddfpt/NO_tddfpt-s-1.inp
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 周子鉴 <
> z1015... at gmail.com>
> Sent: Wednesday, November 30, 2022 8:02 AM
> To: cp2k
> Subject: [CP2K:18115] need help in TDDFPT
>
> Dear cp2k users/developers
>
> I want to run TDDFPT unrestricted calculation on periodic system. But I 
> find RES_ETYPE keyword in manual and it seems like only restricted 
> calculation is possible. So I wonder if unrestricted calculation is 
> accessible. Can I carry out the unrestricted one in TDDFPT by using UKS in 
> DFT section and just not specifying the RES_ETYPE keyword in TDDFPT?
>
> Thanks in advance
> Zijian Zhou
>
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