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| 10:51:45 AM PDT - Mon, Jun 4th 2012 |
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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.
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| 4:27:10 PM PDT - Mon, Jun 4th 2012 |
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Change of OPTX coefficient
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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
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| 7:17:51 AM PDT - Tue, Jun 5th 2012 |
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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
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