EBEWOX - ORCA PBE/def2-SVP +diffuse Rb (RI) SP + QTAIM CPs
Description
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-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]. The (3,+1) and (3,+3) critical points marked with red arrows in the dataset without the Rb diffuse functions [doi:10.5281/zenodo.20639] are absent from these results.
Files
ebewox_def2-SVP_Rb.png
Files
(16.2 MB)
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Additional details
References
- Ahlrichs and May, Phys Chem Chem Phys 2, 943 (2000) [doi:10.1039/A908859H]
- Eichkorn et al., Theor Chem Acc 97(1-4), 119 (1997) [doi:10.1007/s002140050244]
- Kollmar, J Chem Phys 105, 8204 (1996) [doi:10.1063/1.472674]
- Lu and Chen, J Comp Chem 33, 580 (2012) [doi: 10.1002/jcc.22885]
- Neese, WIREs Comput Mol Sci 2(1), 73 (2012) [doi:10.1002/wcms.81]
- Perdew et al., Phys Rev Lett 77, 3865 (1996) [doi:http://dx.doi.org/10.1103/PhysRevLett.77.3865]
- Schäfer et al., J Chem Phys 97, 2571 (1992) [doi:10.1063/1.463096]
- Xie et al., JACS 122(29), 6971 (2000) [doi:10.1021/ja9943445]
- Zheng et al., Theor Chem Acc 128(3), 295 (2011) [10.1007/s00214-010-0846-z]