I am trying to optimize Ni bimetallic complex in ORCA calculation. But it returns with error message. it say error in input, but I can't find out. I expect some suggestion regarding this.
error:
[file orca_main/maininp1.cpp, line 12532]: ERROR: expect a '$', '!', '%', '*' or '[' in the input
input file:
!B3LYP OPT def2-SVP def2/J NormalPrint Grid4 RijCosX GridX4 TightSCF
%scf
Brokensym 1,1
end
%scf
MaxIter 500
CNVDIIS 1
CNVSOSCF 1
end
%output
print[p_mos] true
print[p_basis] 5
end
*xyz 2 4
Coordinates
*
Hello, please see the link attached below to compare with the standard Input
I Hope this helps
Regards
Ajay Khanna
http://rossi.chemistry.uconn.edu/workshop/files/orca-examples.pdf
I inserted my coordinates into this input and it runs normally.
My guess is that you have some extra symbol in coordinates.
Hello, please see the link attached below to compare with the standard Input
I Hope this helps
Regards
Ajay Khanna
http://rossi.chemistry.uconn.edu/workshop/files/orca-examples.pdf
Dmitry Sharapa Thanks for the suggestion. After careful test, I found some issue in coordinates. I suspect it may happen during generation of inp file from avogadro. I tried from gabedit it now okay.
Ajay Khanna thanks for the help.
Can anyone provide me the input file of ORCA for ECP calculation of lanthanides.
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