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

pavan kumar behara pavan... at gmail.com
Tue Jun 25 18:57:35 UTC 2019


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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190625/cc0a6987/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k_zinc_atom.inp
Type: chemical/x-gamess-input
Size: 1914 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190625/cc0a6987/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k_zinc_atom.out
Type: application/octet-stream
Size: 21878 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190625/cc0a6987/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k_zinc_cation.inp
Type: chemical/x-gamess-input
Size: 1940 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190625/cc0a6987/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k_zinc_cation.out
Type: application/octet-stream
Size: 22303 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190625/cc0a6987/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: gamess_zinc_atom.inp
Type: chemical/x-gamess-input
Size: 1566 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190625/cc0a6987/attachment-0002.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: gamess_zinc_atom.out
Type: application/octet-stream
Size: 38568 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190625/cc0a6987/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: gamess_zinc_cation.inp
Type: chemical/x-gamess-input
Size: 1618 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190625/cc0a6987/attachment-0003.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: gamess_zinc_cation.out
Type: application/octet-stream
Size: 52045 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190625/cc0a6987/attachment-0003.obj>


More information about the CP2K-user mailing list