EBEWOX - ORCA PBE/def2-SVP (RI) SP + QTAIM CPs

<p>ORCA [Neese, 2012]&nbsp;v3.0.3 input (.txt) and output&nbsp;(.out) for an UPBE [Perdew et al., 1996]&nbsp;computation with RI approximation and Kollmar&#39;s DIIS SCF convergence method [1996]&nbsp;on the EBEWOX&nbsp;(Cryptand(2.2.2))-rubidium electride [Cambridge Structural Database; original citation Xie et al., 2000].&nbsp;Geometry (.xyz), ORCA-native&nbsp;wavefunction (.gbw), and ORCA&#39;s Molden wavefunction&nbsp;conversion (.molden) are also included.</p> <p>Primary basis set for Rb was the&nbsp;all-electron non-relativistic SVPall [Ahlrichs and May, 2000], with an auxiliary basis automatically generated by ORCA. Primary and auxiliary&nbsp;bases&nbsp;for all other atoms were&nbsp;def2-SVP [Sch&auml;fer et al., 1992; Eichkorn et al., 1997]. (Note: the citation for SVPall is incorrect in the .txt file.)</p> <p>The image (.png) shows the system geometry with&nbsp;critical points and (3,-3)--(3,-1) line paths&nbsp;from MultiWFN v3.3.7 [Lu and Chen, 2012]. &nbsp;Red arrows mark critical points that disappear in computations with a single&nbsp;additional diffuse function added to the Rb atom [doi:10.5281/zenodo.20644].</p>