the problem is with your input file, more precisely, with your
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.
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.