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Fix the use of the basis set LANL2DZ with heavy atoms in ORCA
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