<div dir="ltr">Add an option in the rs2c block:<div><br></div><div>option,nstati=5;<br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Aug 20, 2014 at 9:51 AM, Patrick.Koelle <span dir="ltr"><<a href="mailto:Patrick.Koelle@cup.uni-muenchen.de" target="_blank">Patrick.Koelle@cup.uni-muenchen.de</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><u></u>
<div style="font-size:10pt">
<pre>Hi,

I have a problem with the rs2c program of molpro. When I am running a casscf(multi)-calculation and subsequently rs2c-calculation the r2sc-program uses the wrong casscf reference energy for the RSPT2 energy calculation of a specific state. My input is:


<em>***s0-pt2_1
memory,2000,m
file,2,s0-pt2_1.wfu

GPRINT,civector

BASIS=6-31G*

{multi;
Maxit,30;
closed,35;
occ,49;
wf,86,1;
state,5;
}

{rs2c,MAXITI=250,SHIFT=0.2;
closed,35;
occ,49;
WF,86,1;
Maxit,50;
state,1,1
}

{rs2c,MAXITI=250,SHIFT=0.2;
closed,35;
occ,49;
WF,86,1;
Maxit,50;
state,1,2
}

{rs2c,MAXITI=250,SHIFT=0.2;
closed,35;
occ,49;
WF,86,1;
Maxit,50;
state,1,3
}<br><br></em>In the RSPT2 energy calculation of the second state (2.1) the rs2c program uses the wrong reference energy of the third state (3.1) at the casscf level:<br><br><br><em> RESULTS FOR STATE 2.1</em><br><em> =====================</em><br>
<br><br><em> Reference energy                  <strong> -1101.36134130</strong></em><br><em> Nuclear energy                        630.20724413</em><br><em> Correlation energy                    -1.14995727</em><br><em> !RSPT2 STATE 2.1 Energy            -1102.511298571901</em><br>
<br>In the RSPT2 energy calculation of the third state (3.1) the rs2c program uses again the reference energy of the third state (3.1) at the casscf level.<em><br><br> RESULTS FOR STATE 3.1</em><br><em> =====================</em><br>
<br><br><em> Reference energy                   <strong>-1101.36134130</strong></em><br><em> Nuclear energy                       630.20724413</em><br><em> Correlation energy                    -1.14995668</em><br><em> !RSPT2 STATE 3.1 Energy            -1102.511297988305<br>
<br><br></em>Best regards<span class="HOEnZb"><font color="#888888"><br><br>Patrick<em><br><br>
</em></font></span></pre>
</div>
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