[CP2K-user] [CP2K:11907] difference in HF energies between cp2k and gamess

[pavan kumar behara]

Thank you very much for the clarification Prof. Hutter. 

On Wednesday, June 26, 2019 at 3:52:37 AM UTC-4, jgh wrote:
>
> Hi 
>
> you should add 
>    &POISSON 
>      PERIODIC NONE 
>      POISSON_SOLVER WAVELET 
>    &END 
> to the &DFT section (and move the atom to the center of the box). 
>
> Further increase the Atomic grid parameters in the &KIND section, e.g. 
>
>       LEBEDEV_GRID 500 
>       RADIAL_GRID 2500 
>
> with this settings and some tighter convergence I get 
>
> Zn Atom        -1777.4131495436 
> Zn cation      -1777.1301232672 
>
> regards 
>
> Juerg Hutter 
>
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: h... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "pavan kumar behara" 
> Sent by: c... at googlegroups.com <javascript:> 
> Date: 06/25/2019 08:57PM 
> Subject: [CP2K:11907] difference in HF energies between cp2k and gamess 
>
> Hello CP2K developers, 
>
> I am using CP2K-6.1 and performed HF energy calculations for a Zinc atom 
> and a Zinc cation (Zn+) using GAPW method with an all electron basis. I 
> used RHF for Zinc atom and UHF for the cation. When I use the same basis 
> set and do the same HF calculation with Gamess package (using spherical 
> harmonics), I observed energy differences of the order of 1E-04 in neutral 
> Zinc atom and 1E-02 in the cation with CP2K. Can anyone please explain why 
> I encounter such a huge difference in energies? 
>
>             Total   Energy [a.u.] 
>        Zinc atom (RHF)       Zinc cation   (UHF)        CP2K   
>  -1777.4132704603    -1777.1684587898        GAMESS    -1777.4131494803   
>  -1777.1301231505        difference          0.0001209800   
>           0.0383356393   
>
> I attached all the inputs and outputs for cp2k as well as gamess for your 
> reference. 
>
> Thank you very much for your time, any help is appreciated. 
>
>
> Best regards, 
> Pavan. 
>   
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> [attachment "cp2k_zinc_atom.inp" removed by Jürg Hutter/at/UZH] 
> [attachment "cp2k_zinc_atom.out" removed by Jürg Hutter/at/UZH] 
> [attachment "cp2k_zinc_cation.inp" removed by Jürg Hutter/at/UZH] 
> [attachment "cp2k_zinc_cation.out" removed by Jürg Hutter/at/UZH] 
> [attachment "gamess_zinc_atom.inp" removed by Jürg Hutter/at/UZH] 
> [attachment "gamess_zinc_atom.out" removed by Jürg Hutter/at/UZH] 
> [attachment "gamess_zinc_cation.inp" removed by Jürg Hutter/at/UZH] 
> [attachment "gamess_zinc_cation.out" removed by Jürg Hutter/at/UZH] 
>
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