<div dir="ltr">Thank you very much for the clarification Prof. Hutter. On Wednesday, June 26, 2019 at 3:52:37 AM UTC-4, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">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: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="RUCVbAkPAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="RUCVbAkPAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="RUCVbAkPAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>> From: "pavan kumar behara" Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="RUCVbAkPAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> 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. -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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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] </blockquote></div>