QTAIM analysis for C2

DOI: 10.14469/hpc/222 Metadata

Created: 2016-01-25 15:14

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

A CASSCF(8,8)/Def2-TZVPP calculation for C2, and a QTAIM calculation based on the resulting wavefunction.

Files

FilenameSizeTypeDescription
c2ln.extout 46KB application/octet-stream Output from AIMALL

Member of collection / collaboration

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

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