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LowDepth
October 8th, 2009, 09:45 AM
Hey there, I'm trying to display calculated frequencies with MolPlt.
My input file for GAMESS is as follows:

! File created by the GAMESS Input Deck Generator Plugin for Avogadro
$BASIS GBASIS=STO NGAUSS=3 $END
$CONTRL SCFTYP=RHF RUNTYP=HESSIAN MOLPLT=.TRUE. $END
$FORCE METHOD=ANALYTIC VIBANL=.TRUE. $END

$DATA
Title
C1
C 6.0 0.35675 1.20424 -0.00000
C 6.0 1.63137 0.65021 0.00000
C 6.0 1.79292 -0.73139 -0.00000
C 6.0 0.67592 -1.56085 0.00000
C 6.0 -0.60154 -1.01394 -0.00000
C 6.0 -0.76885 0.37322 0.00001
H 1.0 0.23508 2.29473 0.00000
H 1.0 2.50949 1.30500 -0.00000
H 1.0 2.79831 -1.16608 0.00000
H 1.0 0.80141 -2.64893 -0.00000
H 1.0 -1.47720 -1.67624 0.00000
C 6.0 -2.11390 0.98361 0.00001
Cl 17.0 -3.46877 -0.17434 -0.00000
O 8.0 -2.37097 2.16076 -0.00001
$END

Now I want to display the results. What do I have to do to make MolPlt display me intensity versus wavenumber? I get a .dat file from GAMESS but when I open it with MolPlt and choose "subwindow - frequencies" the opening window just stays blank.


regards

LowDepth
October 15th, 2009, 12:11 PM
My problems are solved. I didn't know, that I have to write all GAMESS output to a logfile via ./rungms jobname.inp >jobname.log

Now that I've done it MolPlt can extract all useful information out of this jobname.log file.