<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Cambria">Dear
Molpro-users,</span></p>

<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Cambria"> </span></p>

<p class="MsoNormal" style="text-align:justify"><span style="font-size:11.0pt;font-family:Cambria">Thank you for sending your email and thank a lot for your
attention to my request. I am going to calculate CASSCF for following reaction:</span></p>

<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Cambria"> </span></p>

<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Cambria">Benzene +
OH radical ----></span><span style="font-size:11.0pt;font-family:Wingdings"><span style></span></span><span style="font-size:11.0pt;font-family:Cambria"> hydroxycyclohexadienyl
radical</span></p>

<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Cambria"> </span></p>

<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Cambria">For each
compound, there are many active spaces orbital. Such as for:</span></p>

<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Cambria">-
Benzene, max of six active spaces orbital (2, 4, and 6)</span></p>

<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Cambria">- OH
radical, max of five active spaces orbital (1, 3, and 5)</span></p>

<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Cambria"> </span></p>

<p class="MsoNormal" style="text-align:justify"><span style="font-size:11.0pt;font-family:Cambria">I don’t know how to select which active space orbital for
each compounds in this reaction. Could you help me about solve this problem.
Thanks in advance.</span></p>

<p class="MsoNormal" style="text-align:justify"><span style="font-size:11.0pt;font-family:Cambria"> </span></p>

<p class="MsoNormal"><span style="font-size:11.0pt;font-family:Cambria">Best
Regards,</span></p>