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TURBOMOLE Modules => Ricc2 => Topic started by: gilles on February 11, 2016, 11:21:06 AM

Title: osc strenght calculations between excited states ricc2 -Turbo v6.6
Post by: gilles on February 11, 2016, 11:21:06 AM

Hi,
I used to calculate oscillator strengths between excited states in the 6.2 version using these command lines in the control file:

$excitations
  irrep=a  multiplicity=  1  nexc=  8
  xgrad states=(a 1)
  tmexc istates=(a 1) fstates=all operators=diplen

That does not work anymore in the 6.6 version. (see error message below)
It only goes through if istates=all is specified, although I only need the transitions from the S1 state.
I did not read anything special about changes for that option in the doc ?

Thanks in advance

Gilles

the output file with the error

it goes right to :

   +==========================================================+
     |   contributions of excitation levels to excited states   |
     |     wavefunctions as computed from the <L|R> overlap     |
     +----------------------------------------------------------+
     | sym | multi | state |    E / eV  | % singles | % doubles |
     +==========================================================+
     | a   |   1   |   1   |    3.50465 |   88.96   |   11.04   |
     | a   |   1   |   2   |    5.03791 |   88.72   |   11.28   |
     | a   |   1   |   3   |    5.93203 |   89.45   |   10.55   |
     | a   |   1   |   4   |    6.05502 |   91.56   |    8.44   |
     | a   |   1   |   5   |    6.36054 |   91.83   |    8.17   |
     | a   |   1   |   6   |    6.99832 |   91.64   |    8.36   |
     | a   |   1   |   7   |    7.03116 |   89.12   |   10.88   |
     | a   |   1   |   8   |    7.37409 |   91.77   |    8.23   |
     +==========================================================+



     No geometry optimization requested (for this method)...
        ... excited state gradients will not be written to $grad.


 ========================
  internal module stack:
 ------------------------
    ricc2
    cc_exci
    cc_excipp
 ========================

 cc_exinp: logical error (2) in "tmexc"!
 ricc2 ended abnormally

Title: Re: osc strenght calculations between excited states ricc2 -Turbo v6.6
Post by: Arnim on February 11, 2016, 12:36:32 PM

Hi!

I don't really understand the logic behind it, but seems to work, if you switch istates and fstates.
Like this:
$excitations
 irrep=a  nexc=8
 xgrad states=(a 1)
 tmexc istates=all fstates=(a 1) operators=diplen

Best,
Arnim

Title: Re: osc strenght calculations between excited states ricc2 -Turbo v6.6
Post by: gilles on February 11, 2016, 02:24:54 PM

Thanks Arnim,
It works !
As you say, no logic behind, unless you look at the emission.
Gilles