<div dir="ltr"><div>sorry I mistakenly given the wrong input.the correct input is following<br><br>***********************************<br>***,c4h4 !A titleu<br>symmetry,x,y,z<br>geomtyp=xyz<br>geometry={<br>
8 ! number of atoms<br>This is an example of geometry input for c4h4 with an XYZ file<br> C 0.00000000 0.00000000 1.17016200<br> C 0.00000000 1.09120200 0.00000000<br>
C 0.00000000 0.00000000 -1.17016200<br> C 0.00000000 -1.09120200 0.00000000<br> H 0.00000000 0.00000000 -2.24015600<br> H 0.00000000 -2.16119600 0.00000000<br>
H 0.00000000 0.00000000 2.24015600<br> H 0.00000000 2.16119600 0.00000000<br>}<br>basis=vtz<br>casscf<br>mrci !do mrci calculation<br>emrci_q=energd0(1)<br>
********************************************<br><br></div>Sorry for the mistake.<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Sat, Jun 7, 2014 at 6:10 PM, Rameswar Bhattacharjee <span dir="ltr"><<a href="mailto:rameswarb22@gmail.com" target="_blank">rameswarb22@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Dear all,<br></div>I am a new user of molpro.I want to calculate electronic configuration of some low energy excited states.From the manual I understood that I need to do casscf with mrci+q.So I made a input like following<br>
******************************************************************<br>***,c4h4 !A titleu<br>symmetry,x,y,z<br>geomtyp=xyz<br>geometry={<br>8 ! number of atoms<br>This is an example of geometry input for c4h4 with an XYZ file<br>
C 0.00000000 0.00000000 1.17016200<br> C 0.00000000 1.09120200 0.00000000<br> C 0.00000000 0.00000000 -1.17016200<br> C 0.00000000 -1.09120200 0.00000000<br>
H 0.00000000 0.00000000 -2.24015600<br> H 0.00000000 -2.16119600 0.00000000<br> H 0.00000000 0.00000000 2.24015600<br> H 0.00000000 2.16119600 0.00000000<br>
}<br>basis=6-31+g !use VTZ basis<br>hf<br>mrci !do mrci calculation<br>emrci_q=energd0(1)<br>************************************************************<br></div>But I am getting an error termination like <br>
<br>*************************************************************<br> Number of closed-shell orbitals: 4 ( 2 0 1 0 1 0 0 0 )<br> Number of active orbitals: 20 ( 6 2 4 1 4 1 2 0 )<br>
Number of external orbitals: 52 ( 12 6 9 4 9 4 6 2 )<br><br> State symmetry 1<br><br> Number of electrons: 20 Spin symmetry=Singlet Space symmetry=0<br> Number of states: 1<br> Number of CSFs: 0 (3726839008 determinants, 34134779536 intermediate states)<br>
<br> ?STATE SYMMETRY NOT POSSIBLE: 0<br>********************************************************************************<br><div><br clear="all"><div><div>It will be my great pleasure if anybody suggest me how to calculate electronic configuration of some low lying electronic states.Any suggestion will be highly appreciated.<br>
</div><div><br></div><div>Best Regards<br></div><div>Rameswar Bhattacharjee<br></div><div><br>*********************************************************************<span class="HOEnZb"><font color="#888888"><br>Rameswar Bhattacharjee<br>
Junior Research Fellow<br>Dept. of Spectroscopy<br>
Indian Association for the Cultivation of Science<br>Jadavpur, Kolkata-32<br>*********************************************************************<br><br></font></span></div><span class="HOEnZb"><font color="#888888"><div>
-- <br><div dir="ltr"><div><b><font><span style="font-family:comic sans ms,sans-serif"><i>Rameswar Bhattacharjee</i></span></font></b><br>
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</blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr"><div><b><font><span style="font-family:comic sans ms,sans-serif"><i>Rameswar Bhattacharjee</i></span></font></b><br></div></div>
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