TURBOMOLE Modules > Ricc2

frequency mismatch in cc density module

(1/2) > >>

xiang:
Hi there,
I'm calculating an ADC(2) level excitation energies. So after the preoptimization converged and called cc density module to calculate overlap between left/right vectors (guess in cc_1den), there is an error by printing two unequal frequencies and following:

=================
internal module stack:
--------------------------
    ricc2
    cc_exci
    cc_1den
    ccintleftvec
=================
frequency mismatch
ricc2 ended abnormally

Would someone lend a hand?
Best,
Xiang

Arnim:
Hello,

could you share what was printed before that?

Cheers,
Arnim

xiang:
thanks for replying, sure, please check the following:
     +=======================================================================+
     | type: RE0                    symmetry: a               state:    3    |
     +-----------------------+-----------------------+-----------------------+
     | occ. orb.  index spin | vir. orb.  index spin |  coeff/|amp|     %    |
     +=======================+=======================+=======================+
     |   43 a       43       |   46 a       46       |   0.70140      49.2   |
     |   43 a       43       |   47 a       47       |  -0.66027      43.6   |
     |   45 a       45       |   46 a       46       |   0.14644       2.1   |
     |   43 a       43       |   58 a       58       |  -0.08214       0.7   |
     +=======================+=======================+=======================+
     norm of printed elements:  0.95611



     Info: copy ADC(2) right eigenvectors into left eigenvector files.


                    ========   CC DENSITY MODULE   ========

                      current wave-function model: ADC(2)

  calculating overlap between    3 left and right vector(s)
    density nr.      cpu/min        wall/min    L     R
   ------------------------------------------------------
         1             0.20            0.01    LE0    RE0
 -6.240487094410323E-002 -6.240332690596439E-002

========================
 internal module stack:
------------------------
    ricc2
    cc_exci
    cc_1den
    ccintleftvec
========================

 frequency mismatch
 ricc2 ended abnormally

Arnim:
I am not sure what went wrong there. You could try to simply restart the job.
If that doesn't help, change the number of excitation (nexc or npre). That can sometimes lead to a better numerical behavior.

Best
Arnim

xiang:
Dear Arnim,
many thanks, I will try with a new input.
Best,
Xiang

Navigation

[0] Message Index

[#] Next page