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

• Main Author: Skinn, Brian
• Format: Other/Unknown Material
• Language: unknown
• Published: Zenodo 2015
• Subjects: ORCA; EBEWOX; Electride; QTAIM; Orca
• Online Access: https://doi.org/10.5281/zenodo.20639

ORCA [Neese, 2012]v3.0.3 input (.txt) and output(.out) for an UPBE [Perdew et al., 1996]computation with RI approximation and Kollmar's DIIS SCF convergence method [1996]on the EBEWOX(Cryptand(2.2.2))-rubidium electride [Cambridge Structural Database; original citation Xie et al., 2000].Geometry (.xyz), ORCA-nativewavefunction (.gbw), and ORCA's Molden wavefunctionconversion (.molden) are also included. Primary basis set for Rb was theall-electron non-relativistic SVPall [Ahlrichs and May, 2000], with an auxiliary basis automatically generated by ORCA. Primary and auxiliarybasesfor all other atoms weredef2-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 withcritical points and (3,-3)--(3,-1) line pathsfrom MultiWFN v3.3.7 [Lu and Chen, 2012]. Red arrows mark critical points that disappear in computations with a singleadditional diffuse function added to the Rb atom [doi:10.5281/zenodo.20644].