Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^2: icharg command not read

Chauvin
chauvin@lcc-toulouse.fr


Dear Alex,
Thank you for your time and guidance, yes it helps; it is working nicely with the good format now.
Kind regards.
Remi




On Fri Sep 1 '17 10:39am, Alex Granovsky wrote
----------------------------------------------
>Dear Remi,

>the problem is with your input file, more precisely, with your
>$contrl group.

>The rules are as follows. Each input group should start at the second
>position in a line. Input lines longer than 80 symbols are not
>allowed. Input group can span several lines, and there can be several
>input group with the same name but different contents.

>With your original input file, the $contrl group is simply ignored as
>it is treated as a comment by input parser.

>The correct syntax could be:

>

 $CONTRL 
   SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=B3PW91 
   MAXIT=500 ICHARG=+1 MULT=1   
 $END

>Hope this helps.

>Kind regards,
>Alex Granovsky
>
>
>
>
>
>
>
>
>On Thu Aug 31 '17 10:25pm, Chauvin wrote
>----------------------------------------
>>Dear Alex, dear all,
>>I spent too much time on this, but you likely have a quick explanation.
>>Entering icharg=+1 in the CONTRL of the input file is not taken into account in the output: the charge is arbitrarily changed to 0, with the consequence of a problem with MULT (which is consistently changed from 1 to 2, with an odd number of electrons, indeed, for icharge =0).
>>The structure is made of two covalent components (NH4+ and a neutral cage) and is globally cationic.
>>The complete file is attached.
>>Thanks for your possible help and time.
>>Regards.
>>Remi
>>


[ Previous ] [ Next ] [ Index ]           Sat Sep 9 '17 9:51pm
[ Reply ] [ Edit ] [ Delete ]           This message read 147 times