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nuclear-electronic_orbital_method [2024/01/29 13:01] – 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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   * **''NEORD'', //number//** sets the start for the fast rotational update of the orbitals in the local version   * **''NEORD'', //number//** sets the start for the fast rotational update of the orbitals in the local version
   * **''NOBLOCKDIAG''** disables the block diagonalization of the nuclear starting guess (this is generally not recommended!!)   * **''NOBLOCKDIAG''** disables the block diagonalization of the nuclear starting guess (this is generally not recommended!!)
 +  * **''NEOMIXBAS''** enables the use of user-defined mixed basis sets (see example for use)
 ===== Adaptive NEO ===== ===== Adaptive NEO =====
  
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   * **''ADTHRES'', //number//** sets the convergence threshold for the nuclear centers in atomic units   * **''ADTHRES'', //number//** sets the convergence threshold for the nuclear centers in atomic units
 +  * **''ADITER'', //number//** sets the initial iteration for the start of the adaptive procedure (default=2)
 +==== Damping ====
  
-==== Dumping ====+The shift of the nuclear basis function center towards the charge centroid can be damped with the following keyword
  
-The shift of the nuclear basis function center towards the charge centroid can be dumped with the following keyword +  * **''ADDUMP'', //number//** sets the damping factor of the nuclear centroid shift
- +
-  * **''ADDUMP'', //number//** sets the dumping factor of the nuclear centroid shift+
  
 ===== NEO examples ===== ===== NEO examples =====
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 </code> </code>
  
-The second example shows the input of a **''LDF-NEO-RHF''** computation of the same molecule starting from a prior RHF calculation. +The second example shows the input of a **''LDF-NEO-RHF''** computation of the same molecule starting from a prior RHF calculation. In this example a [[dump_density_or_orbital_values_cube|cube]] file is requested. This will output the quantum nuclei density.
  
 <code> <code>
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 {cube,nuclear.cube;density,2102.2} {cube,nuclear.cube;density,2102.2}
 </code> </code>
-In the last example a [[dump_density_or_orbital_values_cube|cube]] file is requested. This will output the quantum nuclei density.+ 
 +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> 
 +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-pvtz 
 +H1=cc-pv5z 
 + 
 +set,nucbas 
 +default=neo-basis 
 +H1=pb4-f2 
 + 
 +set,nucfit 
 +default=neo-basis 
 +H1=10s10p10d10f 
 + 
 +set,elebas 
 +default=cc-pvtz 
 +H1=cc-pv5z 
 + 
 +set,elefit,context=jkfit 
 +default=cc-pvtz 
 +H1=cc-pv5z 
 +} 
 + 
 +qnuc,H1 
 + 
 +{df-neo-rhf,maxdis=10,maxit=1000,df_basis=elefit 
 +neoatden 
 +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>
 ===== Bibliography ===== ===== Bibliography =====
  
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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.