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0.40, 0.39, 0.40 au Time for grid setup = 27.238 sec ----- SCF ITERATIONS ----- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -5283.4844690426 0.000000000000 0.00032689 0.00000147 0.0000102 0.7000 1 -5283.4844690798 -0.000000037181 0.00028097 0.00000125 0.0000040 0.7000 ***Turning on DIIS*** 2 ... Jan 01, 2012 · ORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many‐body perturbation and coupled cluster theories, and multireference and semiempirical methods). It is designed with the aim of generality, extendibility, efficiency, and user friendliness. Its main field of application is larger ...

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The powder summations were done by using a 16-point Lebedev grid. Orca Input Geometry Optimization: ! UKS BP86 TZVP (TZV/J) Grid4 NoFinalGrid TightSCF TightOpt cosmo (Zora) %pal nprocs 12 end %method SpecialGridAtoms 26 SpecialGridIntAcc 7 end *xyz 0 3 Fe 0.000000 0.000000 0.000000 . . * Calculation of Parameters:
For RIJCOSX a larger grid should be used, e.g.! GridX6 NoFinalGridX %eprnmr GIAO_2el GIAO_2el_RIJCOSX end (also use RIJCOSX for GIAO integrals GIAO_2el_RIJK is default) Remember to run the calculation on the reference molecule (e.g. TMS) with the same method and basis set. The chemical shift is then calculated as δmol = σref - σmol. Many ... Another benefit over RIJCOSX is that the errors are smaller and smoother errors (usually below 1 mEh). A larger auxiliary basis set is required (the def2/J is too small), only use auxiliary basis sets intended for use with the RIJK approximation (otherwise you will get quite large RIJK errors).A disadvantage is that unrestricted (UHF/UKS) RIJK is roughly twice as expensive as restricted (RHF ...

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The definition of the grids are given in the ORCA manual. As there is no general answer which grid to use because of too many factors that are affected by the grid, I would recommend to test it...
Jan 01, 2012 · ORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many‐body perturbation and coupled cluster theories, and multireference and semiempirical methods). It is designed with the aim of generality, extendibility, efficiency, and user friendliness. Its main field of application is larger ... Orca: a pruned Lebedev grid with a variable number of radial points per atom ( 30 for 1st row, 55 for 2nd row, 40 for 3rd row elements, etc.) and 302 angular points per radial shell.

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RIJCOSX approximation was used to speed up the calculations. ... method were performed with ORCA 3.0.3. Finer than default grid setting were chosen for the RIJCOSX approximation
Feb 02, 2012 · The LPNO‐CEPA/1 energies were obtained with ORCA 2.8.0. 36 For visualization purposes, the VMD program 37 was used. Geometry optimisations were performed with the default settings (SCF convergence 10 −6 , grid size m3). All of the single point energies were calculated with tightened SCF convergence (10 −7 ) and enlarged grid size (m4). B3LYP def2-TZVP def2/J RIJCOSX Grid4 TightSCF %maxcore 1000 %tddft maxdim 5 nroots 50 end * xyz 0 1 C 0.07759 -1.52869 0.93688 O 0.48555 -1.65927 2.06911 C 0.37228 -0.43876 -0.01512 C 1.12046 0.70580 0.17670

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Similarly, a related tetranuclear mixed valent grid [L im 4 Fe II 2 Fe III 2] 6+ with peripheral imidazole units instead of pyridine moieties in the ligand strand also displayed ferromagnetic coupling via two intramolecular pathways with J 1 = +5.0 cm –1 and J 2 = +3.0 cm –1; these values are comparable to the coupling observed in the mixed ... ORCA Alert - New Adult/Youth Card Fees Waived at Certain Locations. Learn more: Card Fees Waived at Certain Locations through February 28

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If RIJCOSX is used instead of RIJK to approximate the two‐electron integrals, a MAD of only 0.001 kcal mol −1 is obtained with a conservative grid "GridX7", as shown in Figure 5C. With the default grid "GridX" (Figure 5D), the maximum error increases to ~0.06 kcal mol −1, with a MAD of 0.006 kcal mol −1.
The BP86 density functional with the resolution of the identity approximation and an increased grid size (7 in ORCA nomenclature) and integration accuracy (7.0 in ORCA nomenclature) was used. 40 For W, Mo and N, the def2‐TZVP basis set was, including the def2‐ECP effective core potential for the metals; for C and H, the basis set def2‐SVP ... Another benefit over RIJCOSX is that the errors are smaller and smoother errors (usually below 1 mEh). A larger auxiliary basis set is required (the def2/J is too small), only use auxiliary basis sets intended for use with the RIJK approximation (otherwise you will get quite large RIJK errors).

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Single-point B3LYP calculation using the RIJCOSX approximation. Becomes faster than RI-JK for medium to large molecules. Uses a J auxiliary basis set for Coulomb integrals and numerical COSX integration for the Exchange integrals (Default COSX grid chosen automatically). Gradients are available.
Orca Manual - Free ebook download as PDF File (.pdf), Text File (.txt) or read book online for free. ... 229 6.2.2.2 Choice of Integration Grid ... The RIJCOSX ...