mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-24 21:21:52 +02:00
Add basis to TBE
This commit is contained in:
parent
f09ee7c0e0
commit
e261d38026
@ -11,7 +11,7 @@ class TBEHandler(formatHandlerBase):
|
||||
datacls=dict()
|
||||
mymolecule=str(table[myrange[0],0])
|
||||
initialState=self.TexOps.initialStates[mymolecule]
|
||||
mymethod=(method("TBE(FC)"),method("TBE"))
|
||||
mymethod=(method("TBE","aug-cc-pVTZ"),method("TBE(Full)","CBS"))
|
||||
finsts=dataFileBase.convertState(table[myrange,1],initialState,default=self.TexOps.defaultType,commands=self.commands)
|
||||
for index,row in enumerate(table[myrange,]):
|
||||
oscilatorForces=checkFloat(str(row[2]))
|
||||
|
Loading…
Reference in New Issue
Block a user