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PeterP
peter.pyridin@gmx.de

I have some questions concerning relaxed (and unreleaxed) surface scanning. Im quite new to GAMESS and not so familiar with its input (which is quite different from the programs i used so far ADF, Gaussian). I tried to perform a relaxed surface scan on tert-butyl-chloride (CH3)3-Cl for the C-Cl coordinate using DLCs but it didnt't work. Here's the input

$BASIS GBASIS=PM3 $END
$CONTRL SCFTYP=RHF RUNTYP=SURFACE NZVAR=1 $END
$CONTRL EXETYP=RUN $END
$STATPT OPTTOL=0.0005 NSTEP=100 NOREG=5 $END
$ZMAT DLC=.T. AUTO=.T. NONVDW(1)=1,14 $END
$ZMAT AUTOFV=.T. $END
$SURF IVEC1(1)=1,14 ORIG1=0 DISP1=0.1 NDISP1=20 $END

$DATA
2-chloro-2-methylpropane // PM3 // Surface
C1
C           6.0  -2.1618919721  -0.1636876202   0.4756056998
C           6.0  -2.7689638445   0.9795930422  -0.3103858297
H           1.0  -3.5195643716   1.5176863288   0.2833094683
H           1.0  -3.2621436436   0.6137955491  -1.2205129358
H           1.0  -2.0035710754   1.7058986405  -0.6138221462
C           6.0  -3.2163507307  -1.1327671307   0.9679659294
H           1.0  -3.9728920885  -0.6227702241   1.5786790078
H           1.0  -2.7727706680  -1.9258865240   1.5840981638
H           1.0  -3.7337108925  -1.6127216691   0.1269297144
C           6.0  -1.0691442042  -0.8661829411  -0.3027422234
H           1.0  -1.4704610529  -1.3317339185  -1.2124461046
H           1.0  -0.5969826360  -1.6557430058   0.2964921407
H           1.0  -0.2811258206  -0.1644296057  -0.6060452529
CL         17.0  -1.3853438046   0.5575629592   1.9391440469
$END

With this input FF states "NO ATOMS TO MOVE IN SURFACE MAPPING" What's wrong ?

What would be the difference in input for an relaxed scan (except for runtyp=rsurface) ?


Thanks in advance