CCL:G: number of digits in Gaussian output

 Sent to CCL by: [willsd#,#appstate.edu]
 I had not seen a different partial answer for this output precision question get
 posted yet, so here is another method for SOME of what is wanted:
 In G98 and G03 (and very likely G09 as well, but I have not tested that), you
 can increase the number of printed digits for normal mode displacement
 coordinates by using freq=hpmodes.  I think this will give 5 instead of the
 default 2 digits beyond to decimal separator.
 Steve Williams
 ----- Original Message -----
 > From: "Eduard Matito ematito..gmail.com"
 <owner-chemistry++ccl.net>
 Date: Wednesday, February 2, 2011 9:13 am
 Subject: CCL:G: number of digits in Gaussian output
 To: "Williams, Steve " <willsd++conrad.appstate.edu>
 >
 > Sent to CCL by: Eduard Matito [ematito_._gmail.com]
 > Try to write the checkpoint file (Fchk). Some the quantities that
 > are
 > written there have more
 > precision than in the standard outputs. Of course it will only help
 > if
 > the quantities you want
 > are included in the fchk too. I guess normal modes are included in
 > the
 > fchk.
 >
 > Otherwise I'm afraid you have to change the code and recompile.
 >
 > Eduard
 >
 > On Feb 1, 2011, at 10:38 PM, Leonid Shirkov leonid.shirkov!A!
 > tiger.chem.uw.edu.pl wrote:
 >
 > >
 > > Sent to CCL by: "Leonid  Shirkov" [leonid.shirkov _
 > > tiger.chem.uw.edu.pl]
 > >
 > > Dear Colleagues,
 > >
 > > I need to have more digits after the decimal point in the
 > Gaussian
 > > output.
 > > For example, when I do PES Scan and have the final table, there
 > are
 > > only five digits. Of course, I can
 > > find more precise values in the output file, but I thought maybe
 > > there is a way to define the precision
 > > in the final table.
 > > Another example is the eigenvectors in frequency analysis, by
 > > default they are printed with 2 digits.
 > > Thank you in advance!
 > >
 > > Regards,
 > > Leonid
 > >
 > >
 > >
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 >
 > --
 > Eduard Matito
 > Postdoctoral researcher
 > Institute of Physics
 > University of Szczecin
 > Wielkopolska 15
 > 70451 Szczecin (Poland)
 > Phone: +48914441436
 > http://ematito.webs.com
 >
 >
 >
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