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

[hut... at chem.uzh.ch]

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: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "pavan kumar behara" 
Sent by: cp... at googlegroups.com
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]