[CP2K-user] [CP2K:18054] Dispersion corrected, Spin-component scaled Double Hybrid (DSD-DFT)

['Frederick Stein' via cp2k]

Dear Paolo,

Meanwhile, gradients of double-hybrid functionals are available with the 
RI-MP2, RI-RPA and RI-SOS-MP2 variant. Check the regtest directories 
tests/QS/regtest-double-hybrid*, tests/QS/regtest-ri-rpa-grad and 
tests/QS/regtest-sos-mp2-grad for reference. In the case of RI-RPA and 
RI-SOS-MP2, you should employ the master trunk if you are interested into 
larger systems due to numerical accuracy. For these methods, there also 
low-scaling variants with gradients available.

Best,
Frederick

pa.fl... at gmail.com schrieb am Freitag, 18. November 2022 um 17:07:04 UTC+1:

> Hi everyone!
>
> Is this still valid or have there been modifications to the code?
> I would also like to use the Double Hybrid DF DSD-PBEP86
>
> Best,
> Paolo
>
> Il giorno mercoledì 19 giugno 2013 alle 09:01:02 UTC+2 hut... at pci.uzh.ch 
> ha scritto:
>
>> Hi 
>>
>> Double hybrid functionals are available in CP2K. However, there 
>> are no gradients and the computational time is orders of magnitude 
>> larger than for GGA functionals. 
>> Have a look at the test files in "cp2k/tests/QS/regtest-mp2" 
>> for examples. You should use the RI-MP2 variation of the code. 
>>
>> regards 
>>
>> Juerg Hutter 
>>
>> -------------------------------------------------------------- 
>> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091> 
>> Physical Chemistry Institute FAX : ++41 44 635 6838 
>> <+41%2044%20635%2068%2038> 
>> University of Zurich E-mail: hut... at pci.uzh.ch 
>> Winterthurerstrasse 190 
>> CH-8057 Zurich, Switzerland 
>> --------------------------------------------------------------- 
>>
>> -----cp... at googlegroups.com wrote: ----- 
>> To: cp... at googlegroups.com 
>> From: Rasoul Nasiri 
>> Sent by: cp... at googlegroups.com 
>> Date: 06/18/2013 05:41PM 
>> Subject: [CP2K:4464] Dispersion corrected, Spin-component scaled Double 
>> Hybrid (DSD-DFT) 
>>
>> Hello all, 
>>
>> I'm trying to perform an AIMD simulation based on the specific DFT 
>> calculations with CP2K. 
>>
>> Can I use a double hybrid functional (PBE and P86) in which dispersion 
>> effect 
>>  and spin-components have been taken into account?   
>>
>> I'm interest to use PBE exchange, P86 correlation and D3 Grimm dispersion 
>> for my MD simulations. 
>>
>> Best wishes 
>>
>> Rasoul 
>>
>>
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>>
>>

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