O3LYP and LC-wPBE give different results from G09

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Forum Vet

4:27:10 PM PDT - Mon, Jun 4th 2012
Change of OPTX coefficient
Beulahsu, Have a look at the following discussion from CCL http://www.ccl.net/chemistry/resources/messages/2008/10/09.007-dir/index.html As a result of that discussion, you might want to use the following input line that uses a coefficient of 1.164393477 (=0.8133*1.43169) for OPTX XC vwn_5 0.19 lyp 0.81 Hfexch 0.1161 slater 0.9262 OPTX 1.164393477 Cheers, Edo