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icharg command not read

Chauvin
chauvin@lcc-toulouse.fr


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

This message contains the 266 kb attachment
[ INPUTOUTPUT ] combined Input and output data


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