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GU: HINT Coordinates
- To: gamess-users@glue.umd.edu
- Subject: GU: HINT Coordinates
- From: Juan Frau <dqujfm0@PS.uib.es>
- Date: Tue, 2 Apr 1996 10:24:21 UTC+0100
- Delivery-date: Tue, 02 Apr 1996 08:14:38 -0500
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Hello
Recently we decided ti perform some calculatiuons using the MP2
methodology. However, Gamess´s manual is not clear about this
point. Our problem are the way to define the first two atoms.
We did the following test, but program stops because it cannot
read the HINT connectivity
Our structure is a azetidin-2-one ring.
Does anobody know where the problem is?
Is ther e any way to translate from internal coordinates,
xyz coordinates,.. to Hilderbrandt coordinates?
And finally, is it possible to optimize transition states
with this methodology using Gamess?
$CONTRL SCFTYP=RHF MPLEVL=2 RUNTYP=TRUDGE NZVAR=24 COORD=HINT $END
$SYSTEM TIMLIM=3000 MEMORY=100000 $END
$TRUDGE OPTMIZ=GEOMETRY $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$DATA
PROVA AMB MP2 COORDENADA HILDERBRANDT
C1
CARBON 6.0 LC 0.0 0.0 0.0 - O J
CARBON 6.0 PTC 1.5 90.0 0.0 + 1 J K
CARBON 6.0 PTC 1.5 90.0 0.0 - 2 1 K
NITROGEN 7.0 PTC 1.5 90.0 0.0 + 3 2 1
OXYGEN 8.0 PCC 1.5 135.0 0.0 - 1 2 J
HYDROGEN 1.0 NPCC 1.2 120.0 135.0 + 2 1 3
HYDROGEN 1.0 NPCC 1.2 120.0 135.0 - 2 1 3
HYDROGEN 1.0 NPCC 1.2 120.0 135.0 + 3 2 4
HYDROGEN 1.0 NPCC 1.2 120.0 135.0 - 3 2 4
HYDROGEN 1.0 PCC 1.2 135.0 0.0 - 4 3 1
$END
Thanks in advance
Juan Frau
Universitat Illes Balears
Palma de Mallorca. Spain
E-mail: DQUJFM0@ps.uib.es