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Re^4: geometry optimization in the presence of electric field

Patrick SK Pang
pangsiukwong@gmail.com


Dear Alex,

When $CONTRL NZVAR=0 $END is set, $ZMAT DLC=.T. AUTO=.T. NONVDW(1)=3,4 $END no longer has function. Right?

Regards,

Patrick

On Sat Dec 22 '12 8:32pm, Alex Granovsky wrote
----------------------------------------------
>Dear Patrick,

>as suggested by Firefly:

>
>

> INTERNALS DO NOT WORK WITH THE $EFIELD FOR RUNTYP = OPTIMIZE

>

>you should use Cartesian coordinates rather than internals
>for optimization with electric field turned on:

>

$CONTRL NZVAR=33 $END

>Kind regards,
>Alex Granovsky
>


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