Differences

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--- nuclear-electronic_orbital_method [2025/05/21 12:33] – NEO-DFT sample job rmata
+++ nuclear-electronic_orbital_method [2025/05/21 12:36] (current) – [Density fitting NEO-DFT] rmata
@@ Line 31: / Line 31: @@
 ===== Density fitting NEO-DFT =====
-The NEO-DFT program with density fitting for electron-repulsion integrals is available through
+The spin-restricted NEO-DFT program with density fitting for electron-repulsion integrals is available through
 <code>
@@ Line 38: / Line 38: @@
 </code>
-Currently only standard grids are supported (''SG1'', ''SG2'' and ''SG3''). If no grid is defined, the program defaults to ''SG2'' and issues a warning. The DFT functional for electronic exchange and correlation is defined as an option (//functional//), similar to a regular DFT calculation. However, in the case of NEO-DFT one also requires the definition of an electron-proton correlation (epc) functional (//epc-functional//). The program currently supports ''epc17.1'', ''epc17.2'', ''epc18.1'' and ''epc18.2'', as provided through the libxc library.
+Currently only standard grids are supported (''SG1'', ''SG2'' and ''SG3''). The use of ''SG3'' is recommended for its numerical stability. If no grid is defined, the program defaults to ''SG2'' and issues a warning. The DFT functional for electronic exchange and correlation is defined as an option (//functional//), similar to a regular DFT calculation. However, in the case of NEO-DFT one also requires the definition of an electron-proton correlation (epc) functional (//epc-functional//). The program currently supports ''epc17.1'', ''epc17.2'', ''epc18.1'' and ''epc18.2'', as provided through the libxc library. We recommend the use of the epc17.2 functional for NEO-DFT calculations in general.
 The definition of the quantum nuclei as well as the thresholds for the convergence of the nuclear cycles follows the same procedure as NEO-HF.