CCL: Turbomole - point charges
- From: Jana Precechtelova
<janap<*>ncbr.chemi.muni.cz>
- Subject: CCL: Turbomole - point charges
Sent to CCL by: Jana Precechtelova <janap<*>ncbr.chemi.muni.cz>
Dear CCLers,
according to the Turbomole manual, one can use the $point_charges
keyword
in the control file to specify the location and the value of the point
charges. An example from the manual is:
$point_charges
0.2 0.2 0.4 2
establishes a point charge of +2 at the point 0.2 0.2 0.4
However, if I run a single point calculation using exactly this
example, I
see something puzzeling in the output file. Instead of the point charge
0.2 0.2 0.4 2, the output gives:
------------------------------------------------------------------------
point charges
------------------------------------------------------------------------
number of point charges read in = 1
distance threshold set to 0.10D-05
x y z charge
1.319726 0.200000 0.200000 0.000000
Self energy of the point charges: 0.00000000000
In other words, the coordinates for the location of the point charge
are
diffrent from what I specified in the control file. Moreover, for some
reason, that I do not understand, the point charge is zero.
If I try my own example with more point charges, instead of a list in
the
control file:
$point_charges
-8.342 5.400 3.375 -0.834
-8.218 4.456 3.270 0.417
-9.120 5.598 2.852 0.417
-12.030 5.482 -1.620 -0.834
-11.411 5.360 -2.340 0.417
-11.788 6.325 -1.237 0.417
.
.
.
.
.
-13.923 10.859 -1.284 -0.834
-13.568 11.307 -0.516 0.417
-13.169 10.417 -1.673 0.417
-11.571 11.052 0.707 -0.834
-10.903 11.147 1.386 0.417
-11.368 11.740 0.074 0.417
I get the following list in the output:
------------------------------------------------------------------------
point charges
------------------------------------------------------------------------
number of point charges read in = 45
distance threshold set to 0.10D-05
x y z charge
0.000000 -8.342000 5.400000 0.000000
3.375000 -8.218000 4.456000 -0.834000
3.270000 -9.120000 5.598000 0.417000
2.852000 -12.030000 5.482000 0.417000
-1.620000 -11.411000 5.360000 -0.834000
-2.340000 -11.788000 6.325000 0.417000
.
.
.
.
.
-1.660000 -13.923000 10.859000 0.417000
-1.284000 -13.568000 11.307000 -0.834000
-0.516000 -13.169000 10.417000 0.417000
-1.673000 -11.571000 11.052000 0.417000
0.707000 -10.903000 11.147000 -0.834000
1.386000 -11.368000 11.740000 0.417000
Self energy of the point charges: -9.28113946401
Does someone what's hapenning - why the output information differ from
my
input?
BTW, I specified the point charges in the control file manually, does
someone know, how to generate them using define?
Thanks for any hint,
Jana
=============================================================
Jana Precechtelova (Ph.D. student)
-------------------------------------------------------------
Institut fuer Anorganische Chemie
Bayerische Julius-Maximilians Universitaet Wuerzburg
Am Hubland, 97074 Wuerzburg, Germany
&
NMR Laboratory
National Centre for Biomolecular Research (NCBR)
Faculty of Science, Masaryk University
Kotlarska 2, 611 37 Brno, Czech Republic
=============================================================
email: janap<*>ncbr.chemi.muni.cz
=============================================================