QTAIM analysis for C2
DOI: 10.14469/hpc/222 Metadata
Created: 2016-01-25 15:14
Last modified: 2019-02-05 16:48
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
| Filename | Size | Type | Description |
|---|---|---|---|
| c2ln.extout | 46KB | application/octet-stream | Output from AIMALL |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |