mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
11 lines
199 B
INI
11 lines
199 B
INI
|
[energy]
|
||
|
|
type: double precision
|
||
|
|
doc: "Calculated CAS-SCF energy"
|
||
|
|
interface: ezfio
|
||
|
|
|
||
|
|
[energy_pt2]
|
||
|
|
type: double precision
|
||
|
|
doc: "Calculated selected CAS-SCF energy with PT2 correction"
|
||
|
|
interface: ezfio
|
||
|
|
|