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| local_correlation_methods_with_pair_natural_orbitals_pnos [2022/11/10 09:58] – [Advanced options] werner | local_correlation_methods_with_pair_natural_orbitals_pnos [2023/07/31 10:18] (current) – [Advanced options] werner |
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| * **''IBTYPE''=//value//** Projector type for generation of intrinsic atomic orbitals. //value// can be 1 or 2 (default). | * **''IBTYPE''=//value//** Projector type for generation of intrinsic atomic orbitals. //value// can be 1 or 2 (default). |
| * **''IBOEXP''=//value//** Exponent used in the PM-like localization functional. //value// can be 2 or 4 (default). | * **''IBOEXP''=//value//** Exponent used in the PM-like localization functional. //value// can be 2 or 4 (default). |
| * **''LOC_OUTCORE=ON|OFF|SEP''** If core orbitals are correlated, this option determines how these are localised. ''ON'': localization together with the valence orbitals; ''OFF'' No localization; ''SEP'': localisation separately from the valence orbitals, i.e. in a different localization group. Recommended and default is ''SEP''. | * **''LOC_OUTCORE=ON|OFF|SEP|MIX''** If (outer) core orbitals are correlated, this option determines how these are localised. ''ON'' or ''MIX'': localization together with the valence orbitals; ''OFF'': no localization; ''SEP'': localisation separately from the valence orbitals, i.e. in a different localization group. With ''OFF'' and ''SEP'', the orbitals are sorted before localization, so that the correlated core orbital come before the valence orbitals. WITH ''ON'' and ''MIX'' all correlated orbitals are first localized and then sorted. WITH ''MIX'' the outer core orbitals are subsequently re-localized using IBO(AO). This sometimes reduces the mixing of (nearly) degenerate atomic core orbitals. The default is ''SEP''. |
| * **''SAVE_LMO''=//value//** If this option is given, the localised orbitals are written to a record. If **//value=1//** the current orbital dump record is used. If **//value>1000//** the given record is used (e.g. **//value=2110.2//**). Furthermore, the orbitals are written to the xml file (if present) for visualisation with gmolpro. | * **''SAVE_LMO''=//value//** If this option is given, the localised orbitals are written to a record. If **//value=1//** the current orbital dump record is used. If **//value>1000//** the given record is used (e.g. **//value=2110.2//**). Furthermore, the orbitals are written to the xml file (if present) for visualisation with gmolpro. |
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