O3LYP and LC-wPBE give different results from G09

Clicked A Few Times	I defined O3LYP and LC-omegaPBE functionals as follows: LC-omegaPBE: xc xwpbe 1.00 cpbe96 1.0 hfexch 1.00 cam 0.3 cam_alpha 0.00 cam_beta 1.00 E(NWCHEM6.1) = -1961.195574745674 E(G09) = -1961.27046296 O3LYP: XC vwn_5 0.19 lyp 0.81 Hfexch 0.1161 slater 0.9262 OPTX 0.8133 E(NWCHEM6.1) = -1960.95894758 E(G09) = -1961.91519808 Gaussian used the following scaling constants for O3LYP: ScaHFX= 0.116100 ScaDFX= 1.000000 (local, exchange) 0.813300 (non-local, exchange) 1.000000 (local, correlation) 0.810000 (nonlocal, correlation) I think G09 also uses slater and vwn_5 local exchange end local correlation functionals. LYP treats some local correlation, rest of it is treated by vwn_5, so I am not sure why the scaling is 1.00 for local correlation part (VWN_5 ??) in G09 I would appreciate if somebody can help. Thanks. Cheers, BSN. 10:51:45 AM PDT - Mon, Jun 4th 2012

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

Forum Regular	7:17:51 AM PDT - Tue, Jun 5th 2012 Hi Beulashu, For the lc-wpbe, can you try it with cam=0.4 ? From papers it looks like the G09 default is w = 0.4. Best, -Niri

Clicked A Few Times	O3LYP worked but not LC-wPBE (with cam 0.4). My recent post on this is here: http://nwchemgit.github.io/Special_AWCforum/st/id721/Are_these_definitions_correct... 1:42:26 AM PST - Thu, Jan 17th 2013

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