[CP2K:7119] Error when using the B2PLYPD3 functional

[Huan Wang]

Hi Juerg,
Thanks for your reply.
Dose it mean it's impossible to run MD simulation with B2PLYP functional?
Regards,
Huan
.

On Tue, Nov 3, 2015 at 12:08 PM, <hut... at chem.uzh.ch> wrote:

> Hi
>
> as the output says: no gradients available for this method.
> Gradients are only available for MP2, not the double-hybrid methods.
>
> regards
>
> Juerg
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
> From: huan... at mail.huji.ac.il
> Sent by: cp... at googlegroups.com
> Date: 11/02/2015 10:46PM
> Subject: [CP2K:7115] Error when using the B2PLYPD3 functional
>
> Dear CP2K developers and users,
> I am trying to run MD simulation (using CP2K version 2.7) in NVT ensemble
> with B2PLYP functional (DFT-D3 dispersion corrected).
> After SCF convergence, however, the program reported the error as
> following,
>
>  MP2 section -----------
>  ******************************************************************** ***
> 22:53:20 ERRORL2 in mp2:mp2_main processor 0  :: err=-300 No *** ***
> forces/gradients for the selected method.mp2.F line 232
>  *** ********************************************************************
>
>  ===== Routine Calling Stack =====
>             5 mp2_main            4 qs_energies_scf            3
> qs_forces            2 qs_mol_dyn_low            1 CP2K
>
> The B2PLYP functional information was copied from the
> cp2k/tests/QS/regtest-double-hybrid-3/H2O_B2PLYP_D3.inp file.
> I think I must lost some keywords related to MP2.
> Please see the attached my input and output files.
>
> Any suggestion is welcomed.
> Thanks a lot.
> Huan.
>
>
>
>
>
>
>
>
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> [attachment "nvt_H5O2_B2PLYPD3_50K.inp" removed by Jürg Hutter/at/UZH]
> [attachment "NVT_H5O2_B2PLYPD3_50K.out" removed by Jürg Hutter/at/UZH]
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