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exercises:2019_conexs_newcastle:ex3

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exercises:2019_conexs_newcastle:ex3 [2019/09/12 06:21]
abussy [Part 4: Changing basis set]
exercises:2019_conexs_newcastle:ex3 [2019/09/12 09:30]
abussy [Part 2: XAS calculations]
Line 181: Line 181:
  
   &DFT   &DFT
-    ​BASIS_SET_FILE_NAME ​ EMSL_BASIS_SETS ​basis set file with all-electron basis set +    !where to find all-electron basis sets and potentials 
-    POTENTIAL_FILE_NAME ​ POTENTIAL ​! file with parameters for all-electron calculations+    BASIS_SET_FILE_NAME ​ EMSL_BASIS_SETS 
 +    POTENTIAL_FILE_NAME ​ POTENTIAL ​
     UKS     UKS
  
exercises/2019_conexs_newcastle/ex3.txt · Last modified: 2019/09/13 10:57 by abussy