[CP2K:6168] Question about basis set of Ce

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Mar 3 15:17:10 UTC 2015


your basis set format looks good to me.


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: cp... at googlegroups.com
From: stclair 
Sent by: cp... at googlegroups.com
Date: 03/01/2015 08:22PM
Subject: [CP2K:6168] Question about basis set of Ce

Dear CP2K Users and Developers,
     I have no much experience about the basis set format. Below is the basis set I found from JPCC paper (JPCC, 2013, 117, 23082−23089). I applied it into simulation of CeO2 with the setting shown below but I cannot reproduce the electron configuration reported in the paper: cannot  correctly localize the extra electron. I think it is resulted from the geometry deference: the two oxygen atoms in the structure from the JPCC paper shrinkage more toward oxygen vacancy (see attached pictures). I am not sure if it is due to the wrong setting of basis set. The JPCC paper added uncontracted Gaussian f functions to model 4f states.I add these gaussian f functions at the end of section BASIS ( like what I did below). Is that right way to use it or there is other keywords need to be used to handle these uncontracted Gaussian f functions? 
     Thanks great in advance!=======================    &KIND Ce      &BASIS#         Ce Ce_Basis_Set         5         2 0 2 6 3 3 2         4.0260293900 -3.165072E-02 -9.416785E-02 1.690049E-02 -1.128716E-03 4.943880E-03 -2.491187E-02 1.524771E-03 2.412545E-03         1.7233502300 2.716941E-01 7.138218E-01 3.443888E-02 9.796519E-02 -2.910473E-01 -2.920519E-02 -6.109128E-02 1.693880E-02         0.8016053400 -1.745729E-01 -4.029126E-01 7.964791E-01 -1.776708E-01 4.625818E-01 -1.079982E-01 1.783731E-01 -6.023538E-02         0.3629432200 -7.093594E-01 -9.938547E-01 -3.218722E+00 -2.900076E-01 6.285402E-01 1.537309E+00 4.091688E-01 -2.606908E-01         0.1421879300 1.823870E-01 -5.410839E-02 3.866696E+00 5.652890E-02 1.684357E-01 -2.301581E+00 4.887977E-01 -3.557663E-01         0.0441531200 1.069760E+00 2.879189E-02 -1.761359E+00 1.007066E+00 -7.698878E-03 1.136371E+00 1.754022E-01 1.095603E+00# below is the uncontracted Gaussian f functions         6 3 3 1 1         6.9560000 1.0000000         7 3 3 1 1         2.7930000 1.0000000         8 3 3 1 1         1.0680000 1.0000000         9 3 3 1 1         0.3499000 1.0000000       &END BASIS       &POTENTIAL#         Ce GTH-PBE         4 6 0 2         0.53900468 2 18.85114190 -0.77960224         4         0.49808146 2 1.19529290 0.62204575                                -1.62871685         0.47069322 2 1.18088300 0.55487102                                -1.53066452         0.65606409 1 0.07990999         0.30705426 1 -17.32458585       &END POTENTIAL       &DFT_PLUS_U  .TRUE.         L         3         U_MINUS_J [eV] 7.00E+00       &END DFT_PLUS_U&END KIND


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[attachment "JPCC_CeO2.png" removed by Jürg Hutter/at/UZH]
[attachment "Optimized_CeO2.png" removed by Jürg Hutter/at/UZH]

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