symmetry use in TDDFT

From NWChem

Viewed 2135 times, With a total of 1 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 3
Posts 6
Hi All,
I am trying to calculate first 12 roots of b3 irrep in D2 group using "symmetry" and "targetsym" keywords in the tddft block. Any combination of these two keywords, as well as using them separately, always produces roots in all four representations of this group. What am I missing? Thanks in advance!
Here is my input:
title "ch4-Tdsym test"
geometry units angstroms print
H -0.629312 0.629312 0.629312
C 0.000000 0.000000 0.000000
H 0.629312 -0.629312 0.629312
H 0.629312 0.629312 -0.629312
H -0.629312 -0.629312 -0.629312
symmetry group d2
basis spherical noprint
  • library aug-cc-pvdz
xc xcampbe96 1.0 cpbe96 1.0 HFexch 1.0
cam 0.30 cam_alpha 0.25 cam_beta 0.75
iterations 100
symmetry b3
targetsym b3
nroots 12
task tddft energy

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Send PM
Forum Regular
Threads 4
Posts 209
Hi Maria,

This is indeed the case. Only excitations from states that have the specified irrep are considered. However, this is a very high symmetry case and there are many degeneracies and we print out the lowest N excited states. You can see this if you comment out the symmetry and targetsym in the tddft block.

I'll look into this to see if the output can be further clarified.

Best regards,

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