PC GAMESS/Firefly-related discussion club

Learn how to ask questions correctly

Dominic P. Guaña
organicchemistry_01@yahoo.com.ph

>a) Since you claim to want to keep the Ni-O distance frozen you, you should add an IFZMAT(1)=1,1,9

>b) Do you really want to study urea complexation to a Ni atom? Shouldn't it be a Ni2+ cation?

>c) Check you system multiplicity.

>I have adapted your input file and ran a simple AM1 surface scan (with Mg instead of Ni, since Ni is not defined in AM1), and it seemed to work (mostly) fine (It crashed on scan step 32, but some more work would surely clean it...)

>Pedro
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>Here goes my adapted AM1 rsurface scan input :
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> $CONTRL SCFTYP=UHF RUNTYP=rsurface
> NZVAR=21 �
>MAXIT=200 � icharg=2
> EXETYP=run $END
> $SYSTEM TIMLIM=100 MWORDS=10 $END
> $BASIS GBASIS=am1
> $END
> $STATPT NSTEP=200 opttol=0.0005 $END

> $STATPT �METHOD=GDIIS ITBMAT=500 $END
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> $SURF NDISP1=60 DISP1=3
> $END

> $SURF REUSE=.T. �
> $END
> $ZMAT DLC=.T. AUTO=.T. $END

> $ZMAT
> �ifzmat(1)=2,2,1,9,1,1,9

> �scan=.t. �
> �ifdmod=2
>$END

> $scf dirscf=1 $end
> $guess mix=1 $end

> $ZMAT
> � � � NONVDW(1)=1,9,3,4,3,9,9,2,9,5,9,6,9,7,9,8
> $END
> $DATA
> MgCN2H4O
>C1
>OXYGEN � � �8.0 � � �0.679370518 � � � �-0.027135571 � � � � 0.170338767
>CARBON � � �6.0 � � �0.374926781 � � � � 1.172315644 � � � � 0.002845058
>NITROGEN � �7.0 � � -0.460011343 � � � � 1.633516664 � � � � 1.201751983
>NITROGEN � �7.0 � � �0.686281372 � � � � 1.990589123 � � � �-1.014651427
>HYDROGEN � �1.0 � � -1.365521740 � � � � 1.950304199 � � � � 0.871929718
>HYDROGEN � �1.0 � � �1.245262738 � � � � 1.615377628 � � � �-1.762606668
>HYDROGEN � �1.0 � � �0.000361569 � � � � 2.424401470 � � � � 1.639452950
>HYDROGEN � �1.0 � � �0.400138858 � � � � 2.944157794 � � � �-1.064486959
>MAGNESIUM �12.0 � � -0.784509888 � � � � 0.037034220 � � � � 2.789014535
> $END
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