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nuclear-electronic_orbital_method [2024/01/29 13:18] – rmatalhasecknuclear-electronic_orbital_method [2024/01/29 13:29] – [Bibliography] rmatalhaseck
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 </code> </code>
  
-The following example shows a NEO calculation, where a user-defined mixed basis set is used. Thereby, the electronic basis set at the quantum nuclei is larger than for regular hydrogen atoms. The use of the **''NEOMIXBAS''** requieres the aditional definition of the **''elebas''** and **''elefit''** basis sets as shown below.+The following example shows a NEO calculation, where a user-defined mixed basis set is used. Thereby, the electronic basis set at the quantum nuclei is larger than for regular hydrogen atoms. The use of the **''NEOMIXBAS''** requires the additional definition of the **''elebas''** and **''elefit''** basis sets as shown below.
  
 <code> <code>
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 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
 +neoit,100
 +neothre,1.d-6
 +neothrie,1.d-8
 +neothrin,1.d-8
 +neothrd,1.d-8
 +neothrg,1.d-8
 +adaptive
 +adthres,1.d-5
 +addump,0.5
 } }
 </code> </code>
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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.