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| local_correlation_methods_with_pair_natural_orbitals_pnos [2023/07/31 10:18] – [Advanced options] werner | local_correlation_methods_with_pair_natural_orbitals_pnos [2024/02/13 21:14] (current) – external edit 127.0.0.1 |
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| * **''PAIROPT=TIGHT''** Use tight pair approximations. | * **''PAIROPT=TIGHT''** Use tight pair approximations. |
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| In most cases, the domain approximations causes the largest errors, in particular in PNO-LCCSD(T)-F12 calculations, and if very high accuracy is required or in cases of doubt ''DOMOPT=TIGHT'' should be tried first. This also reduces the errors of the projection approximations, which depend on the domain sizes. Note, however, the calculations with ''TIGHT'' settings are much more demanding than with ''DEFAULT'' options regarding CPU time and memory. ''DOMOPT=VTIGHT'' is recommended for very accurate calculations of intermolecular interactions. In this case the LMP2 and LCCSD domains are identical. | In most cases, the domain approximations causes the largest errors, in particular in PNO-LCCSD(T)-F12 calculations, and if very high accuracy is required or in cases of doubt ''DOMOPT=TIGHT'' should be tried first. This also reduces the errors of the projection approximations, which depend on the domain sizes. Note, however, the calculations with ''TIGHT'' settings are much more demanding than with ''DEFAULT'' options regarding CPU time and memory. For intermolecular interactions, we recommend ''DOMOPT=TIGHT, THRPNO_EN_CC=0.997''. Alternatively, ''DOMOPT=VTIGHT'' can be used, but this leads to a significant further increase of the computational cost. |
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| | * **''Note:''** To closely reproduce the results in [[https://doi.org/10.1021/acs.jctc.8b01098|J. Chem. Theory Comput.]] **15**, 1044 (2019), use ''DOMOPT=TIGHT, THRPNO_EN_CC=0.997, THRVAL=1d-4''. Remaining very small differences stem from changes of some projection approximations since molpro2020, which cannot be affected by options. |
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| For a detailed description of all options see the [[#Bibliography|original publications]]. | For a detailed description of all options see the [[#Bibliography|original publications]]. |
| |Domain extension (radius) |''REXT'' | 5 | 7 | 7 | | |Domain extension (radius) |''REXT'' | 5 | 7 | 7 | |
| |OSV domain occupation number threshold |''THROSV'' | $10^{-9}$ | $10^{-10}$ | $10^{-10}$ | | |OSV domain occupation number threshold |''THROSV'' | $10^{-9}$ | $10^{-10}$ | $10^{-10}$ | |
| |LMP2 PNO domains (occ. number threshold) |''THRPNO_OCC_LMP2'' | $10^{-8}$ | $10^{-8}$ | $10^{-8}$ | | |LMP2 PNO domains (occ. number threshold) |''THRPNO_OCC_LMP2'' | $10^{-8}$ | $10^{-8}$ | $10^{-9}$ | |
| |LMP2 PNO domains (energy threshold) |''THRPNO_EN_LMP2'' | 0.997 | 0.997 | 0.997 | | |LMP2 PNO domains (energy threshold) |''THRPNO_EN_LMP2'' | 0.997 | 0.997 | 0.997 | |
| |LCCSD PNO domains (occ. number threshold) |''THRPNO_OCC_CC'' | $10^{-7}$ | $10^{-8}$ | $10^{-8}$ | | |LCCSD PNO domains (occ. number threshold) |''THRPNO_OCC_CC'' | $10^{-7}$ | $10^{-8}$ | $2.5 \times 10^{-9}$ | |
| |LCCSD PNO domains (energy threshold) |''THRPNO_EN_CC'' | 0.990 | 0.990 | 0.997 | | |LCCSD PNO domains (energy threshold) |''THRPNO_EN_CC'' | 0.990 | 0.990 | 0.997 | |
| |Large domains for (T0) calculation occ. number threshold |''THRTNO_T0'' | $10^{-9}$ | $10^{-10}$ | $10^{-10}$ | | |Large domains for (T0) calculation occ. number threshold |''THRTNO_T0'' | $10^{-9}$ | $10^{-10}$ | $10^{-10}$ | |
| |Small domains for (T) calculation occ. number threshold |''THRTNO_T'' | $10^{-7}$ | $10^{-7}$ | $10^{-7}$ | | |Small domains for (T) calculation occ. number threshold |''THRTNO_T'' | $10^{-7}$ | $10^{-7}$ | $5 \times 10^{-8}$ | |
| | **Pair approximations** (affected by ''PAIROPT'') |||| | | **Pair approximations** (affected by ''PAIROPT'') ||||| |
| |Close pair energy threshold |''THRCLOSE'' | $10^{-4}$ | $10^{-5}$ | | |Close pair energy threshold |''THRCLOSE'' | $10^{-4}$ | $10^{-5}$ | | |
| |Weak pair energy threshold |''THRWEAK'' | $10^{-5}$ | $10^{-6}$ | | |Weak pair energy threshold |''THRWEAK'' | $10^{-5}$ | $10^{-6}$ | | |
| |Distant pair energy threshold |''THRDIST'' | $10^{-6}$ | $10^{-6}$ | | |Distant pair energy threshold |''THRDIST'' | $10^{-6}$ | $10^{-6}$ | | |
| |Very distant pair energy threshold |''THRVDIST'' | $10^{-7}$ | $10^{-7}$ | | |Very distant pair energy threshold |''THRVDIST'' | $10^{-7}$ | $10^{-7}$ | | |
| |Triples preselection type |''TRIPTYP'' | 2 | 2 | | |Triples preselection type |''TRIPTYP'' | 2 | 2 | | |
| |Preselection of triples list |''THRCLOSE_T'' | $10^{-4}$ | $10^{-5}$ | | |Preselection of triples list |''THRCLOSE_T'' | $10^{-4}$ | $10^{-5}$ | | |
| |Selection of triples for iterations |''THRTRIP_IT'' | $10^{-7}$ | $10^{-8}$ | | |Selection of triples for iterations |''THRTRIP_IT'' | $10^{-7}$ | $10^{-8}$ | | |
| | **Local density fitting and RI approximations** (affected by ''DOMOPT'') |||| | | **Local density fitting and RI approximations** (affected by ''DOMOPT'') ||||| |
| |Connectivity criterion for DF domains |''IDFDOM'' | 2 | 3 | | |Connectivity criterion for DF domains |''IDFDOM'' | 2 | 3 | | |
| |Distance criterion for DF domains |''RDFDOM'' | 5 | 7 | | |Distance criterion for DF domains |''RDFDOM'' | 5 | 7 | | |
| |Connectivity criterion for RI domains |''IRIDOM'' | 3 | 4 | | |Connectivity criterion for RI domains |''IRIDOM'' | 3 | 4 | | |
| |Distance criterion for RI domains |''RRIDOM'' | 7 | 9 | | |Distance criterion for RI domains |''RRIDOM'' | 7 | 9 | | |
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