mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 14:01:46 +02:00
Updated Tutorial (markdown)
parent
a328749924
commit
7f5c55d081
@ -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
|
#Run the SCF and Full-CI calculations
|
||||||
|
|
||||||
First, create the canonical MOs by running an SCF calculation::
|
First, create the canonical MOs by running an SCF calculation::
|
||||||
|
```
|
||||||
qp_run SCF hcn.ezfio
|
qp_run SCF hcn.ezfio
|
||||||
|
```
|
||||||
|
|
||||||
The expected SCF energy is -92.8832967.
|
The expected SCF energy is -92.8832967.
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user