PC GAMESS/Firefly-related discussion club

Learn how to ask questions correctly

Pedro Silva
pedros@ufp.pt

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


Here goes my adapted AM1 rsurface scan input :


$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


$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