-
Notifications
You must be signed in to change notification settings - Fork 7
Open
Labels
bugSomething isn't workingSomething isn't workinggood first issueGood for newcomersGood for newcomers
Description
Describe the bug
The use of LANL2DZ with heavy atoms (like -cbs "Au=LANL2DZ") adds a request for the ECP LANL2DZECP, which doesn't exist.
To Reproduce
Use the command ccinput orca sp M06 -bs "6-31G" -cbs "Au=LANL2DZ" -f AuI.xyz (with an existing AuI.xyz file)
The input structure produced is:
!SP M06 6-31G
*xyz 0 1
Au -9.27600000 -1.06330000 0.00000000
I -6.60600000 -1.06330000 0.00000000
*
%basis
NewGTO Au "LANL2DZ" end
NewECP Au "LANL2DZECP" end
end
%MaxCore 1000
%pal
nprocs 1
end
Expected behavior
The correct ECP should be requested in order to produce a valid ORCA input file.
Actual behavior
This input fails when ran with orca:
[file orca_main/maininp2.cpp, line 959]: Unknown ECP requested! Please consult the manual for available ECPs
Reactions are currently unavailable
Metadata
Metadata
Assignees
Labels
bugSomething isn't workingSomething isn't workinggood first issueGood for newcomersGood for newcomers