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Re^9: catalysis, negative energy activation in MP2 calculation
Ronald Conol
aljaosn@yahoo.com
wow!!.Yes there is that possibility of the interaction between the two molecules ( AN and BF3) and thank you for your answer regarding my problem. About the hint that you gave me (INTTYP=HONDO) , i still cant make the calculation because of the rotating brown out we have in our country and the calculation using MP2 with 265 basis function takes 24 hours for the frequency calculation only. but dont worry ill take your hint especially the new one that Dr. Granovsky proposed. Thank you again for your support "sanya". Ill update you again about my study.
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Thu Mar 4 '10 2:18pm
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