From NWChem
Viewed 29 times, With a total of 0 Posts
|
|
|
Just Got Here
Threads 1
Posts 1
|
|
| 11:25:48 AM PDT - Wed, Oct 18th 2017 |
|
Hi all,
The definition of LC-wPBEh functional in nwchem is
xc xwpbe 0.80 cpbe96 1.0 hfexch 1.00
cam 0.2 cam_alpha 0.20 cam_beta 0.80
If I would like to set omega(w)=0.3 alpha = 0.1 and beta = 0.7
xc xwpbe 0.90 cpbe96 1.0 hfexch 0.8
cam 0.3 cam_alpha 0.10 cam_beta 0.70
Is this the correct way to set alpha, beta and omega in LC-wPBEh functional?
Thanks
Thomas
|
|
Edited On 1:09:12 PM PDT - Wed, Oct 18th 2017 by Sthomas
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
