Screened Range-Separated Hybrid Functional

From NWChem

Viewed 416 times, With a total of 0 Posts
Jump to: navigation, search

Just Got Here
Threads 1
Posts 1

I would like to use NWChem to run a calculation using a screened range-separated hybrid (SRSH) functional. Specifically, I would like the limit in the short range to be 20% HF exchange and 80% PBE, and the limit in the long range to be 8.3% HF exchange and 91.7% PBE exchange, where the transition between the two regions is controlled by the range-separation parameter gamma/omega (or whatever else you want to call it). (Correlation is treated everywhere by PBE.) I'm not exactly sure how this can be specified in the input file. The closest I've gotten to what I think are the appropriate parameters are the following, but I am not certain this is accurate:

XC xpbe96 0.917 xwpbe -0.117 cpbe96 1.0 HFexch 1.0
cam 0.050 cam_alpha 0.2 cam_beta -0.117

Note that in this case, I have set omega/gamma=0.05.

If this is not the correct form, can you please let me know how I might specify the parameters appropriately?

Edited On 4:11:48 AM PDT - Mon, May 14th 2018 by Leahbd

Forum >> NWChem's corner >> NWChem functionality

Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC