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Re: Absolutely turn off SCF to compute potential on CUBE from electrons which wavefunctions specified in MOREAD section

Alex Granovsky
gran@classic.chem.msu.su


Hi,

this is really easy to do, just set charge, multiplicity etc...
as appropriate, set guess=moread and select runtyp=prop.

Regards,
Alex Granovsky


On Thu Feb 7 '13 3:22pm, Alex Nest wrote
----------------------------------------
>Good morning!

>We need to compute electrostatic potential on a CUBE grid for neutral molecule using first N MO, optimized in anionic molecule. So we load orbitals with MOREAD into neutral molecules and compute potential ELPOT on a CUBE. We don't want orbitals to be modified with SCF but can't find any way to absolutely turn off SCF. MAXIT=0 is illegal, big values of CONV (low values of NCONV) don't help. SCFTYPE=NONE works only with CI turned ON. Now we are trying to recompile US-GAMESS wit allowed MAXIT=0 but US GAMESS doesn't contains CUBE and we'll have to implement it with hands. Can anyone have an idea what to do?

>Thanx before!


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