Patrick SK Pang
pangsiukwong@gmail.com
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
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>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
>