BSKmod= "TRIPLET"

[vitoversace]

Dear Daniele,

i try to calculate triplet excitation energies, but it seems yambo 3.4.1 does not understand BSKmod= "TRIPLET" , and i get following lines :
# |Dimension :18
# |Bands :2 - 10
# |Exchange [res]: yes
# |Correlation [res]: no
# |Kernel`s coupling : no

But for triplet it must be the reverse : exchange No , Correlation : yes
How can i do this now ?

Bests
Vito

[Daniele Varsano]

Dear Vito,
you can do that by setting:

Code: Select all

BSEmod='coupling'
BSKmod='SEX'
BSENGexx=0
WehCpl

Best,

Daniele

[vitoversace]

Dear Daniele,

But this is coupling. I would like to have triplet excitation energies without coupling.
In the last version of yambo it was like bskmod = "c" for triplets.
In the new version it should be like bskmod ="TRIPLET" but this gives higher energies than singlets which can not be true since triplets lying lower.

Bests
Vito

[Daniele Varsano]

Dear Vito,
If you do not want the coupling just remove it:

Code: Select all

BSEmod='resonant'
BSKmod='SEX'
BSENGexx=0

bskmod ="TRIPLET" it was contained in a patch, and was not in the release.
We will fix it in order to have an easier way to setup the input file.
Best,
Daniele