Hi,
This is probably something silly but as it puzzles me, I hope someone can answer this question for me. I'm calculating the gradient on a molecule in the excited state state using TD-B3LYP, Turbomole 6.2 and I'm using symmetry (something I normally rarely do, and why I probably never noticed the following before) so my control file contains the following entry:
$scfinstab rpas
$soes
a2u 2
$exopt 1
$pop
$denconv 1d-7
And I then run egrad to get the excitation energies of the lowest two excitations belonging to the a2u irrep. For the excitation energies this seems to work fine. The Davidson procedure starts and Turbomole clearly prints that it's looking at the a2u irrep:
Iteration IRREP Converged Max. Euclidean
roots residual norm
1 a2u 0 3.916733017530943D-02
etc etc etc.
And then prints the requested a2u excitation energies:
==============================================================================
I R R E P a2u
==============================================================================
etc etc etc.
However, when it gets to the gradient step, it suddenly mentions a1g instead of a2u:
----------------------
CPKS right-hand side
----------------------
IRREP tensor space dimension number of roots
a1g 1692 1
----------------
CPKS equations
----------------
logfile dipl_a1g exists already
found 1 converged vectors on dipl_a1g
read 1 vectors from logfile dipl_a1g
Switching to coarse grid
preparing numerical integration ....
Overall gridpoints after grid construction = 2291
Block Davidson iteration
total number of roots to be determined: 1
maximum core memory set to 200 MB,
corresponding to 142 vectors in CAO basis
maximum number of simultaneously treated vectors (including degeneracy): 1
Iteration IRREP Converged Max. Euclidean
roots residual norm
1 a1g 0 2.470146090332557D-02
2 a1g 0 1.009075158737974D-02
3 a1g 0 1.539081680139929D-03
4 a1g 0 3.409914673031397D-04
5 a1g 0 6.717589632064532D-05
6 a1g 1 9.079853125902758D-06
converged!
Is this is what means to happen? Do the gradients of an irrep span another irrep? I'm confused.
Thanks in advance,
Martijn
