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Welcome To ORCA. A digital repository of Cardiff University's research outputs. The full text of publications is made freely available where possible.

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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 ...

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ORCA. ORCA jobs rely on settings given as !wB97X-D3 aug-cc-pVDZ RIJCOSX, along with more detailed commands given as %pal nprocs 48 end to produce a job that will run on 48 cpus. This is acheived by the following Settings file:

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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...

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'grid4' in the ORCA nomenclature. RIJCOSX integration grid was set to 'gridx5'. All stationary geometries were subject to analytical second derivative calculations and no imaginary frequencies were identified in all structures. Frequencies above 50 cm-1 were used to obtain correction for enthalpy (H; includes ZPE and thermal corrections

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We have implemented a straightforward parallel version of the RIJCOSX algorithm into the ORCA program. The parallelization is realized over batches of grid points. In order to achieve reasonable load balancing, batches of grid points are distributed over processors such that all processors work on all parts of the molecular system to nearly the ...