Excited state calculations in ORCA - University of Waterloo

formaldehyde using the ma-def2-tzvp basis set, which includes some diffuse character in the basis The input and output is straightforward Here is the input for EE EOM-CCSD: RHF EOM-CCSD TightSCF ma-def2-TZVP maxcore 1200 * xyz 0 1 H 0 000000 0 934473 -0 588078 H 0 000000 -0 934473 -0 588078

Lab: Getting started with ORCA - University of Waterloo

The ma-def2-TZVP basis set includes diffuse basis functions, which are vital for excited state calculations The program calculates all singlet states below 10 0 eV The relevant section of the output can be found under the heading: TD-DFT/TDA EXCITED STATES (SINGLETS) Here you can find a lisitng of

Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2

orbital basis set The sizes of the auxiliary basis sets are assorted in Table 1 and compared with those of the orbital basis sets For the def2-SVP basis set the ratio Naux/ orb lies between 2 4 and 4 7, while the values for the def2-QZVPP basis set are much closer together, between 2 9 and 3 4 For smaller basis sets one needs,

The Transition Metal-Catalyzed [π2s + π2s + 2s + 2s

damped D3 dispersion corrections4 (henceforth referred to as PBE0-D3(BJ)) and the def2-TZVP basis set on all atoms was employed The small-core def2-ECP pseudopotential5 was used on Pd – i e 18 explicit electrons including the 4s and 4p core shells were defined

Modi ed Density Functional Dispersion Correction for

the core−shell, three less contracted basis functions for the valence shell, and one polarization function This basis set was originally derived from Ahlrichs’ def2-TZVP basis set104105 by restructuring the contraction scheme and reoptimizing the contraction coeﬃcients of the def2-TZVP basis set 103,106

Counteranion Effects on the Zirconocene Polymerization

This relatively small double-ζ basis set was used so that it would be possible to run long timescale MD simulations Benchmark calculations show the that potential energy difference for the minimum-energy α and β agostic states are within 0 3 kcal mol –1 of the difference calculated using the triple-ζ def2-TZVP basis set

Optimisation of Basis Sets and Pseudopotentials

Basis set for GPW calculations ¾MOLOPT basis sets: basis sets optimised from molecular calculations, see ‘BASIS_MOLOPT’ ¾‘DZVP-MOLOPT-SR-GTH’ for solids (‘SR’ denotes shorter range, i e less and thus less diffuse primitives) ¾always check the basis set convergence (DZVP/TZVP/ ) ¾do not use SZV for production run

EffectiveCorePotential((ECP)(Basis(Sets(

EffectiveCorePotential((ECP)(Basis(Sets( SvanteHedström,BatistaLab,YaleUniversity Name( ECP(onatoms( ζ((zeta)(type( Polariz ( Corresp (Pople( Notes

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