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nuclear-electronic_orbital_method [2024/01/29 13:29] – [Bibliography] rmatalhasecknuclear-electronic_orbital_method [2024/01/29 13:45] (current) – removed explicit mention of NEO thresholds in a few examples rmata
Line 243: Line 243:
  
 {df-neo-rhf,maxdis=10,maxit=1000,df_basis=elefit {df-neo-rhf,maxdis=10,maxit=1000,df_basis=elefit
-neoit,100 
-neothre,1.d-6 
-neothrie,1.d-8 
-neothrin,1.d-8 
-neothrd,1.d-8 
-neothrg,1.d-8 
 neoatden neoatden
 neomixbas neomixbas
Line 286: Line 280:
  
 {df-neo-rhf,maxdis=10,maxit=500,df_basis=cc-pvdz {df-neo-rhf,maxdis=10,maxit=500,df_basis=cc-pvdz
-neoit,100 
-neothre,1.d-6 
-neothrie,1.d-8 
-neothrin,1.d-8 
-neothrd,1.d-8 
-neothrg,1.d-8 
 adaptive adaptive
 adthres,1.d-5 adthres,1.d-5