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ORCA DLPNO-CCSD(T)/def2-TZVP calculation for a water molecule with sane output and MDCI block settings.
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| # Just standard input here | |
| ! DLPNO-CCSD(T) def2-TZVP def2-TZVP/C TightSCF | |
| # Number of processors | |
| % pal nprocs 4 end | |
| # Memory per core | |
| % maxcore 2000 | |
| % mdci | |
| # Loose cut-off | |
| # TCutPairs 1e-3 | |
| # TCutPNO 1e-6 | |
| # TCutMKN 1e-3 | |
| # Normal cut-off | |
| # TCutPairs 1e-4 | |
| # TCutPNO 3.33e-7 | |
| # TCutMKN 1e-3 | |
| # Tight cut-off | |
| TCutPairs 1e-5 | |
| TCutPNO 1e-7 | |
| TCutMKN 1e-4 | |
| # Faster/less disk-IO for large jobs | |
| LocalTrafo 3 | |
| # No need to construct explicit | |
| # density matrix by default | |
| Density None | |
| end | |
| % output | |
| # Suppress all sorts of bullshit | |
| printlevel mini | |
| print[ P_SCFInfo ] 1 | |
| print[ P_SCFIterInfo ] 1 | |
| # Do you really want every orbital printed?? | |
| print[ P_OrbEn ] 0 | |
| print[ P_Cartesian ] 0 | |
| end | |
| % elprop | |
| # Suppress more bullshit | |
| Dipole False | |
| end | |
| * xyz 0 1 | |
| O 0.1595880 -0.6990793 -2.4699670 | |
| H 0.1563807 -0.5914471 -1.5190430 | |
| H 1.0344781 -0.4206872 -2.7399973 | |
| * |
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