Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re: (Relaxed) surface scan

Alex Granovsky
gran@classic.chem.msu.su


Hello,

as to unrelaxed scans:

You do not need to use or specify any internal coordinates, including
DLCs. Despite this, your input is almost OK, but you must specify
IGRP1 array:

IGRP1 - an array specifying a group of atoms, which must
        include the second atom given in IVEC1.  The
        entire group will be translated (rigidly) along
        the vector IVEC1, relative to the first atom
        given in IVEC1.



In your case it contains only one element: igrp1(1)=14. The fixed working code is as follows:

 $BASIS GBASIS=PM3 $END
 $CONTRL SCFTYP=RHF RUNTYP=SURFACE $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 IGRP1(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

For relaxed scan you do need DLCs:

 $BASIS GBASIS=PM3 $END
 $CONTRL SCFTYP=RHF RUNTYP=RSURFACE NZVAR=1 $END
 $CONTRL EXETYP=RUN $END
 $STATPT OPTTOL=0.0005 NSTEP=100 $END
! Note I added 3 additional bonds around atom 14 to avoid 
! numerical problems when projecting DLCs.
! Note bond 1-14 is frozen (ifzmat(1)=1,1,14)
!
 $ZMAT 
       DLC=.T. AUTO=.T. NONVDW(1)=1,14,2,14,6,14,10,14 
       ifzmat(1)=1,1,14 SCAN=.T. 
 $END
! Note here ORIG1 has absolute meaning, not relative to starting structure.
 $SURF ORIG1=1.80698 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



Hope this helps.

Kind regards,
Alex Granovsky




On Sun Aug 30 '15 0:50am, PeterP wrote
--------------------------------------
>Hi,

>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


[ Previous ] [ Next ] [ Index ]           Tue Sep 1 '15 0:24am
[ Reply ] [ Edit ] [ Delete ]           This message read 608 times