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nuclear-electronic_orbital_method [2024/01/29 13:25] – [NEO examples] rmatalhasecknuclear-electronic_orbital_method [2024/01/29 13:45] (current) – removed explicit mention of NEO thresholds in a few examples rmata
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 {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
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 {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
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 ===(L)DF-NEO-RHF=== ===(L)DF-NEO-RHF===
  
-Lukas Hasecke, and Ricardo A. Mata [[https://doi.org/10.21203/rs.3.rs-3231458/v1|Nuclear quantum effects made accessible: local-density fitting in multicomponent methods]] //Research Square// **2023** preprint. +Lukas Hasecke, and Ricardo A. Mata [[https://doi.org/10.1021/acs.jctc.3c01055|Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods]] //J. Chem. Theory Comput.// **2023** //19// (22), 8223–8233.