From: Marcelo C. R. Melo (melomcr_at_gmail.com)
Date: Thu Nov 03 2022 - 14:41:24 CDT
Hi Jing,
You need to add an escape character to the string to avoid unwanted special
characters, like the "^A" you got in your config line.
Here is an example of what that looks like when controlling the atom charge
output:
qmConfigLine "! UKS BP86 RI SV def2/J enGrad PAL8 SlowConv"
qmConfigLine "%%output Printlevel Mini Print\[ P_Mulliken \] 1
Print\[P_AtCharges_M\] 1 end"
You can also do multi line config files for ORCA like this:
qmConfigLine "%%pal"
qmConfigLine "nproc 34"
qmConfigLine "end"
Best,
Marcelo
On Thu, Nov 3, 2022 at 4:17 AM jing liang <jingliang2015_at_gmail.com> wrote:
> 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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