From: jing liang (jingliang2015_at_gmail.com)
Date: Thu Nov 03 2022 - 03:15:31 CDT
Hi,
I am trying a QM/MM simulation where the CASSCF method is involved (NAMD
2.14-ORCA 5.0.3). The lines of the script where this method is called are:
qmConfigLine "! RHF def2-SVP EnGrad TightSCF "
qmConfigLine "%casscf nel 12 norb 12 mult 1 end "
qmConfigLine "%MAXCORE 4200"
qmConfigLine "%PAL NPROCS 24 END"
The simulation stops after reading the input scripts for NAMD and ORCA. When
I look at the ORCA input script it contains some symbols for the casscf
line:
! RHF def2-SVP EnGrad TightSCF
^Aasscf nel 12 norb 12 mult 1 end
%MAXCORE 4200
%PAL NPROCS 24 END
and I think this is the reason why ORCA stops working and gives the error:
[file orca_main/maininp1.cpp, line 17547]: ERROR: expect a '$', '!', '%',
'*' or '[' in the input
Do you know if this error can be avoided? Thanks.
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