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

Geometry (.xyz), ORCA-native wavefunction (.gbw), and ORCA's Molden wavefunction conversion (.molden) are also included. Primary basis set for Rb was the all-electron non-relativistic SVPall [Ahlrichs and May, 2000], with an auxiliary basis automatically generated by ORCA.

The Rb basis was augmented with single additional s and p diffuse functions per the 'minimal augmentation' approach of Zheng et al. (2011). Primary and auxiliary bases for all other atoms were def2-SVP [Schäfer et al., 1992; Eichkorn et al., 1997]. (Note: the citation for SVPall is incorrect in the .txt file.) The image (.png) shows the system geometry with critical points and (3,-3)--(3,-1) line paths from MultiWFN v3.3.7 [Lu and Chen, 2012].