| 7:06:03 PM PDT - Fri, Mar 16th 2012 |
|
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!
Maria
Here is my input:
echo
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
end
basis spherical noprint
end
dft
xc xcampbe96 1.0 cpbe96 1.0 HFexch 1.0
cam 0.30 cam_alpha 0.25 cam_beta 0.75
direct
iterations 100
end
tddft
symmetry b3
targetsym b3
nroots 12
notriplet
end
task tddft energy
|