Re: Error: Number of NGauss expected in AddNewGTOs. From: Francesco Pietra (chiendarret_at_gmail.com) Date: Tue Apr 28 2020 - 12:06:01 CDT Next message: Pawel Kedzierski: "Re: Error: Number of NGauss expected in AddNewGTOs" Previous message: Josh Vermaas: "Re: Run NAMD without GPU" Maybe in reply to: Francesco Pietra: "Re: Error: Number of NGauss expected in AddNewGTOs"
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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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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 Manual - Free ebook download as PDF File (.pdf), Text File (.txt) or read book online for free. ... 229 188.8.131.52 Choice of Integration Grid ... The RIJCOSX ...
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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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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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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Jun 11, 2020 · Methods The relevant equations for the RI-JK and RIJCOSX techniques (as implemented in the ORCA program ) 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.  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 . Throughout our ORCA calculations, numerical quadrature grids of at least 4 were used.
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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) . The proposed triple-ζ valence plus polarized basis set (def2-TZVP) by Ahlrichs and co-workers  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