LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-05 02:48:54 +01:00
Code Issues Releases Wiki Activity

Updated Tutorial (markdown)

Thomas Applencourt 2016-01-08 17:34:38 +01:00
parent a328749924
commit 7f5c55d081
1 changed files with 2 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
Tutorial.md

@ -48,8 +48,9 @@ You can see a review of the EZFIO file & all the option available for all the bi
#Run the SCF and Full-CI calculations
First, create the canonical MOs by running an SCF calculation::
```
qp_run SCF hcn.ezfio
```
The expected SCF energy is -92.8832967.