From: jing liang (jingliang2015_at_gmail.com)
Date: Fri Nov 04 2022 - 06:34:48 CDT
Hi Marcelo,
this solved the issue, thanks
El jue, 3 nov 2022 a las 20:41, Marcelo C. R. Melo (<melomcr_at_gmail.com>)
escribió:
> 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.
>>
>>
>>
>>
>>
>>
>>
This archive was generated by hypermail 2.1.6 : Tue Dec 13 2022 - 14:32:44 CST