From e261d3802609cb2d690db4893d50099939e18cad Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 22 Sep 2020 10:41:07 +0200 Subject: [PATCH] Add basis to TBE --- tools/lib/formats/default/TBEHandler.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lib/formats/default/TBEHandler.py b/tools/lib/formats/default/TBEHandler.py index fe815b82..55ed2395 100644 --- a/tools/lib/formats/default/TBEHandler.py +++ b/tools/lib/formats/default/TBEHandler.py @@ -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]))