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

Alex Granovsky


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

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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