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exercises:2018_uol_school:converging_cutoff [2018/05/31 12:55] – [Analysis] mwatkinsexercises:2018_uol_school:converging_cutoff [2018/05/31 13:08] – [Analysis] mwatkins
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 <note>**TASKS** <note>**TASKS**
-  - compare to the previous calculation, but using a smoothing section in the XC section. + 
-  - <code>+compare to the previous calculation, but using a smoothing section in the XC section. 
 + 
 +<code>
     &XC     &XC
       &XC_FUNCTIONAL PBE       &XC_FUNCTIONAL PBE
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     &END XC     &END XC
 </code> </code>
-  - compare the convergence of LDA and BLYP to PBE.+   
 +compare the convergence of LDA and BLYP to PBE. 
 <code> <code>
 &XC_FUNCTIONAL PADE # or BLYP &XC_FUNCTIONAL PADE # or BLYP
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 <note tip> <note tip>
 Also change the psuedo potential to the appropriate functional. Also change the psuedo potential to the appropriate functional.
 +<code>
 +    &KIND O
 +      BASIS_SET DZVP-MOLOPT-SR-GTH-q6
 +      POTENTIAL GTH-PADE-q6
 +    &END KIND
 +</code>
 +PADE is a synonym for LDA.
 </note> </note>
  
events/2018_summer_school/converging_cutoff.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1