[molpro-user] Problem with the calculations of CCSD(T) & CASSCF for benzene

[Abolfazl Shiroudi]

Dear Molpro-users,



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:



Benzene + OH radical ----> hydroxycyclohexadienyl radical



For each compound, there are many active spaces orbital. Such as for:

- Benzene, max of six active spaces orbital (2, 4, and 6)

- OH radical, max of five active spaces orbital (1, 3, and 5)



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.



Best Regards,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20130127/736155a4/attachment.html>