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nuclear-electronic_orbital_method [2024/01/29 13:20] – 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
 +}
 +</code>
 +
 +The example below shows the input for an adaptive NEO calculation, where the nuclear basis function centers convergence is set below 1E-5 bohr and a damping factor of 0.5 is applied.
 +
 +<code>
 +memory,50,m
 +gdirect
 +nosym
 +
 +geometry={
 +3
 +
 +H1  -3.5008791    1.2736107    0.7596000
 +H2  -4.9109791    1.2967107    0.1521000
 +O   -3.9840791    1.3301107   -0.0574000
 +}
 +
 +charge=0
 +
 +basis={
 +default=cc-pvdz
 +
 +set,nucbas
 +default=neo-basis
 +H1=pb4-f2
 +
 +set,nucfit
 +default=neo-basis
 +H1=10s10p10d10f
 +}
 +
 +qnuc,H1
 +
 +{df-neo-rhf,maxdis=10,maxit=500,df_basis=cc-pvdz
 +adaptive
 +adthres,1.d-5
 +addump,0.5
 } }
 </code> </code>
Line 267: Line 299:
 ===(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.