RIJCOSX. Approximations to the Hartree-Fock exchange term; Two electron integrals: the first integral is performed numerically on the grid and the second is done analytically. meta-GGA. M06-2x should use D3zero instead of D3BJ
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51540 ( 0.0 sec) # of grid points (after weights+screening) ... 45025 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ...
The errors introduced by the RIJCOSX approximation are, thus, insignificant compared to the errors related to the approximate nature of the TDDFT methods and basis set truncation. For TDDFT/TDA energy and gradient calculations on Ag-TB2-helicate (156 atoms, 2732 basis functions), it is demonstrated that the COSX algorithm parallelizes almost ...

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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.

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I am trying to perform geometry optimization of a Yttrium compound with orca 4.2.1 using the following: !BP86 ZORA ZORA-def2-TZVP SARC/J TightOpt D3BJ RIJCOSX TIGHTSCF KDIIS GRID7 NOFINALGRID GRIDX9
49944 ( 0.0 sec) # of grid points (after weights+screening) ... 44768 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ...

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ORCA calculation running too long for metal complex! ... Its def2-SVP with RI and not really tight grid. How many cores? ... B3LYP OPT def2-SVP def2/J NormalPrint Grid4 NoFinalGrid RijCosX GridX4 ...
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 ...

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49944 ( 0.0 sec) # of grid points (after weights+screening) ... 44768 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ...
Jun 12, 2020 · ORCA has grown into a rather comprehensive general-purpose package for theoretical research in all areas of chemistry and many neighboring disciplines such as materials sciences and biochemistry. ORCA features density functional theory, a range of wavefunction based correlation methods, semi-empirical methods, and even force-field methods.

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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 ...
The ORCA grid used for many of the examples on this page is a non-uniform grid. It was given to us by Christophe Cassou from the Centre National de la Recherche Scientifique (CNRS/CERFACS) in Toulouse. This grid is common in Europe, particularly in France; the IPSL centre ("Institut Pierre-Simon Laplace model") developed it.

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The calculations utilized the RI approximation with the decontracted auxiliary def2-TZV/J or def2-SVP/J Coulomb fitting basis sets and the chain-of-spheres (RIJCOSX) approximation to exact exchange as implemented in ORCA.28 Increased integration grids (Grid5 and GridX5 in ORCA convention) and tight SCF convergence criteria were used in all ...
120.0 90.0 60.0 30.0 0.0 110 19 Scan step number 27 36 Relative energy (kJ/mol) Figure 8:Relativeenergyduetosimultaneousscans ...

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49944 ( 0.0 sec) # of grid points (after weights+screening) ... 44768 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ...
Jun 11, 2020 · Methods The relevant equations for the RI-JK and RIJCOSX techniques (as implemented in the ORCA program [18]) are briefly recalled in order to clarify what was actually done. Our RI-JK implementation is essentially identical to the one proposed by Weigend et al. [9] and greatly improves upon an early attempt to achieve an efficient RI-JK ...

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Jan 01, 2018 · To speed-up these calculations, the RI-J approximation was combined with the chain-of-spheres (COSX) approximation, giving rise to the RIJCOSX approximation [19]. Throughout our ORCA calculations, numerical quadrature grids of at least 4 were used.
Nov 10, 2015 · Orca shows at SeaWorld are going to be axed from next year, the company has announced -- but only at one of its ocean-themed parks. The aquatic entertainment park has made the decision to end the ...
A tetra-<i>n</i>-butoxy zinc phthalocyanine (<i>n</i>-BuO)<sub>4</sub>ZnPc has been synthesized in a single step, starting from commercial precursors, and easily purified. The molecule can be solution processed to form an effective and inexpensive hole transport layer for organic and perovskite solar cells. These appealing features are suggested by the results of a series of chemical, optical ...
EPR parameters were calculated with the ORCA 4.116 software package at the B3LYP17/TZ2P14 level, using the coordinates from the structures optimized in TURBOMOLE as the input. Graphical representations of structures and visualization of orbitals were generated using IboView. 18 Spin
in ORCA quantum chemistry code (version 3.0.3) [38]. The proposed triple-ζ valence plus polarized basis set (def2-TZVP) by Ahlrichs and co-workers [39] was utilized for both structural optimizations and total energy calculations. We also employed the Resolution of Identity (RI) approximation (new efficient RIJCosX algorithm) to integrate

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