Amit
amit1b@hotmail.com
>I was able to converge it by adding four hydrogens by the (almost) arbitrary manner, changing hamiltonian to AM1 and forcing DIIS.
>The input file I used is attached.
>Best regards,
>Alex
>
>
>
>
>On Sun Dec 16 '07, Pedro Silva wrote
>------------------------------------
>>NADPH has -4 charge, but your input file has ICHARG=0. I have tried to converge it with ICHARG=-4, but it did not work. Neither did it work with 4 extra hydrogens attached to the phosphates and ICHARG=0.
>>I guess you might try to split you NAPDH molecule in two according to the process described in the tutorial
>>http://classic.chem.msu.su/gran/gamess/http://classic.chem.msu.su/gran/gamess/http://classic.chem.msu.su/gran/gamess/http://classic.chem.msu.su/gran/gamess/
>>Pedro S