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<div dir="ltr"><font face="Tahoma" color="#000000" size="2"><font size="3">Dear all,<br>
<br>
This question might sound a bit silly but I am really confused whether Molpro will allow to define two active spaces in the CI program using MULTI card? For example,<br>
<br>
{multi; occ,9,3,3,1; wf ....}<br>
{multi; occ,9,3,3,0; wf ....}<br>
<br>
I tried such a calculation but always end up with an error massage for the second MULTI calcualtion.</font></font></div>
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*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#<br>
ERROR DETECTED<br>
**************<br>
EXCESSIVE GRADIENT IN CI<br>
*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#<br>
<br>
Can I ask if this is allowed and how we can do it?<br>
<br>
Thank you very much for your help.<br>
<br>
Cheers,<br>
<br>
Shengfu<br>
-------------------------<br>
Dr. Shengfu YANG<br>
Department of Chemistry<br>
University of Leicester<br>
Leicester LE1 7RH<br>
UK<br>
Tel: +44-116 252 2127<br>
Fax: +44-116 252 3789<br>
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