Differences

This shows you the differences between two versions of the page.

--- nuclear-electronic_orbital_method [2024/01/29 13:20] – rmatalhaseck
+++ nuclear-electronic_orbital_method [2024/01/29 13:29] – [Bibliography] rmatalhaseck
@@ Line 251: / Line 251: @@
 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={
+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>
@@ Line 267: / Line 311: @@
 ===(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.