distributed multiopole analysis of the molecule NF3
- From: An Van Looy <avalo # - at - # ruca.ua.ac.be>
- Subject: distributed multiopole analysis of the molecule NF3
- Date: Tue, 9 Jul 2002 10:16:03 +0200 (METDST)
Hello
I have a problem. I want to do a distributed multipole analysis with the
program GAMESS for the
molecule NF3, but what do I do with the free electronpair: ingnore, dummy
...
I tried to do it the same way as for example CF4, SiF4 (this means ignore
the free electronpair)
First I optimize the structure of the molecule with G98.
Then I make my Gamess inputfile. in $data, I give a C1 symmetry and the
(G98) coordinates of the molecule.
This is then my Gamess inputfile ...
$contrl scftyp=rhf mplevl=2 $end
$system memory=4000000 $end
$basis gbasis=n311 ngauss=6 ndfunc=1 diffsp=.true. $end
$guess guess=huckel $end
$stone
ATOMS
$end
$data
distributed multipole
C1
N 7 0.000000 0.477297 0.000000
F 9 -1.230673 -0.124400 0.000000
F 9 0.615337 -0.123416 1.066030
F 9 0.615337 -0.123416 -1.066030
$end
I tried to use a dummy in the structure for the free electronpair. To me
it seems that I have to do something with the free electronpair. But the
calculation does not do anything with the dummy It gets no multipoles at
all. This was the used input-file
...
$stone
ATOMS
POINT 0.000000 0.000000 1.000000 DUMMY
...
C1
N 7 0.000000 0.000000 0.000000
F 9 1.197378 0.000000 -0.573989
F 9 -0.598689 -1.036960 -0.573989
F 9 -0.598689 1.036960 -0.573989
$end
How can I calculate the DMA for NF3, which way is the right one ? Is there
someone who can help me ?
Thanks !
An
--- *** ---
An Van Looy
avalo # - at - # ruca.ua.ac.be
Ph.D student
researchgroup Prof B.J. van der Veken
RUCA - University of Antwerp
BELGIUM