<div dir="ltr">Dear Molpro users and developers,<div><br></div><div style>Thank you for the advice. I eventually managed to find a simpler solution. If orbprint is set then variables EPS1.....EPS8 are created (the number for each irrep and each variable is actually a vector) and then one can display these variables using show and modifying the default number of digits. </div>
<div style><br></div><div style><br></div><div style>Thanks again.</div><div style><br></div><div style>Best,</div><div style>Shachar</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Jun 10, 2013 at 11:44 AM, Tatiana Korona <span dir="ltr"><<a href="mailto:tania@tiger.chem.uw.edu.pl" target="_blank">tania@tiger.chem.uw.edu.pl</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">You can also modify Peter's code by adding e.g.<br>
<br>
show[e20.10],e31<br>
<br>
Then you will have the variable e31 in the format you like (here E20.10).<br>
<br>
Tatiana<br>
<br>
On Sun, 9 Jun 2013, Peter Knowles wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Perhaps the following could help. You can either see the orbital energies to 8 decimals, or else put selected energies into variables for subsequent processing or formatting.<br>
<br>
Peter<br>
<br>
geometry={o;h,o,r;h,o,r,h,<u></u>theta}<br>
r=1 angstrom, theta=104<br>
gprint,orbital<br>
rhf<br>
{matrop<br>
load,orb<br>
load,fock<br>
tran,fmo,fock,orb<br>
!print,fmo<br>
prid,fmo<br>
elem,e31,fmo,3.1,3.1<br>
}<br>
show,e31<br>
<br>
On 9 Jun 2013, at 08:46, Shachar Klaiman <<a href="mailto:shachar.klaiman@pci.uni-heidelberg.de" target="_blank">shachar.klaiman@pci.uni-<u></u>heidelberg.de</a>> wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Molpro users and developers,<br>
<br>
Does anyone know how can I print the scf orbital energies with more digits than the default Gprint orben gives?<br>
<br>
Is there some variable that holds them so I can use show?<br>
<br>
Best,<br>
Shachar<br>
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</blockquote>
<br>
Dr. Tatiana Korona <a href="http://tiger.chem.uw.edu.pl/staff/tania/index.html" target="_blank">http://tiger.chem.uw.edu.pl/<u></u>staff/tania/index.html</a><br>
Quantum Chemistry Laboratory<br>
University of Warsaw<br>
Pasteura 1, PL-02-093 Warsaw, POLAND<br>
<br>
<br>
`The man who makes no mistakes does not usually make anything.'<br>
Edward John Phelps (1822-1900)<br>
</blockquote></div><br></div>