Differences

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

Link to this comparison view

Both sides previous revision Previous revision
local_correlation_methods_with_pair_natural_orbitals_pnos [2022/04/29 10:18]
qianli [Advanced options]
local_correlation_methods_with_pair_natural_orbitals_pnos [2022/04/29 10:31] (current)
qianli [Options for F12 calculations]
Line 216: Line 216:
  
 ==== Options for F12 calculations ==== ==== Options for F12 calculations ====
 +  * **''PROJECTOR''=**''PNO|PAO|MIXED'' (//since 2022.1//, default PNO) The type of virtual orbitals to be used in the F12 strong orthogonality projector. ''MIXED'' means using PAOs in the LMP2-F12 projector and the PNOs in the LCCSD-F12 projector. In typical calculations this does not affect the relative energy significantly. In some difficult cases (e.g., there is correlated core orbitals) the PAO projector may lead to more accurate results. The ''PAO'' option is somewhat more expensive than the other choices.
   * **''THRF12''=//threshold//** LMP2 pair energy threshold for selecting pairs for which F12 corrections are computed (default 0, i.e., all nondistant pairs are included).   * **''THRF12''=//threshold//** LMP2 pair energy threshold for selecting pairs for which F12 corrections are computed (default 0, i.e., all nondistant pairs are included).
   * **''THRVAL''=//value//** The MP2 pair energy threshold in determining the LMO domains $[ij]_{\rm LMO}$ used in the F12 strong orthogonality projector (default $10^{-5}$). This option only applies to the selection of the valence occupied orbitals in the LMO domains.   * **''THRVAL''=//value//** The MP2 pair energy threshold in determining the LMO domains $[ij]_{\rm LMO}$ used in the F12 strong orthogonality projector (default $10^{-5}$). This option only applies to the selection of the valence occupied orbitals in the LMO domains.
   * **''ICOREDOM_F12''=//value//, ''RCOREDOM_F12''=//value//** The connectivity and distance (in $a_0$) criteria in determining the LMO domains $[ij]_{\rm LMO}$ used in the F12 strong orthogonality projector (defaults are 2 and 5.0, respectively). This option only applies to the selection of the core orbitals in the LMO domains.   * **''ICOREDOM_F12''=//value//, ''RCOREDOM_F12''=//value//** The connectivity and distance (in $a_0$) criteria in determining the LMO domains $[ij]_{\rm LMO}$ used in the F12 strong orthogonality projector (defaults are 2 and 5.0, respectively). This option only applies to the selection of the core orbitals in the LMO domains.
-  * **''MODOMC''=//value//** (//new in Molpro 2020.2//) By default core contributions are included (''MODOMC=0'') in the CCSD-F12 projector. With ''MODOMC=1'' these contributions are neglected, which slightly reduces the cost and usually introduces only small errors. However, the approximation can have a significant effect in calculations of transition metal complexes. // The approximation is always applied before Molpro 2020.2.//+  * **''MODOMC''=//value//** (//since Molpro 2020.2//) By default core contributions are included (''MODOMC=0'') in the CCSD-F12 projector. With ''MODOMC=1'' these contributions are neglected, which slightly reduces the cost and usually introduces only small errors. However, the approximation can have a significant effect in calculations of transition metal complexes. // The approximation is always applied before Molpro 2020.2.//
   * **''IRIDOM''=//value//** RI domain extension using connectivity. The default is 3.   * **''IRIDOM''=//value//** RI domain extension using connectivity. The default is 3.
   * **''RRIDOM''=//value//** RI domain extension using distances in $a_0$. The default is 7. If both ''IRIDOM'' and ''RRIDOM'' are given, the RI basis functions at a center will be included when either criterion is fulfilled.   * **''RRIDOM''=//value//** RI domain extension using distances in $a_0$. The default is 7. If both ''IRIDOM'' and ''RRIDOM'' are given, the RI basis functions at a center will be included when either criterion is fulfilled.