Quadrupole Transition Moments CCSD

[mmondelo]

Hi,

I am trying to compute the quadrupole transition moments tensor using CCSD and the modules CCLRSD and CCQR2R, specifying the .OPERAT flag. I have tried different keyword formats for the quadrupole: XXQUADRU and QUADXX (according to the manual, the former corresponds to the name of the one-electron integrals while the later is the name given in the Linear Response Module), but all I get are warnings like:

WARNING: property LABEL XXQUADR not found on file AOPROPER.
WARNING: IERR = 1
WARNING: no integrals read.
[...]
WARNING: OPERATOR WITH LABEL " XXQUADR" NOT AVAILABLE.

WARNING: ONE OF THE OPERATORS WITH THE LABELS "XXQUADRU", " XXQUADR" IS NOT AVAILABLE.
LINEAR RESPONSE RESIDUE CALCULATION IS CANCELED FOR THIS OPERATOR DOUBLE.

The electric and magnetic dipole moments seem to be correctly computed with the DIPLEN and ANGMOM operators.

Following a publication about TPCD in CCSD (https://doi.org/10.1039/C6CP01653G) I have also tried to use ROTSTR instead of QUADRU (XXROTSTR and so on), but the error in the Dalton output file is essentially the same, but for the quadratic response residue calculations:

WARNING: ONE OF THE OPERATORS WITH THE LABELS "XZROTSTR", " XZROTST" IS NOT AVAILABLE. QUADRATIC RESPONSE 2. RESIDUE CALCULATION IS CANCELED FOR THIS OPERATOR DOUBLE.

Thanks a lot for your time,


Manel Mondelo
manel.mondelo@fu-berlin.de

[hjaaj]

You need to specify the desired property integrals under **INTEGRALS

[taylor]

In the output file the user originally attached the required integrals are requested by the input, and they are specifically identified as being calculated in the HERMIT output section. So I think there must be something more complicated happening. I note that for example an error message is
WARNING: property LABEL XXROTST not found on file AOPROPER
Now, the LABEL is given as XXROTST which comprises seven characters. But the various ROTSTR property labels are eight characters, and the print statement that generates the above message uses A format and thus the field width is being adjusted to the string length, evidently seven. Later, we have
WARNING: ONE OF THE OPERATORS WITH THE LABELS "XXROTSTR", " XXROTST" IS NOT AVAILABLE.
where there is a leading blank in the operator label, which is also wrong. It is interesting that the user's original error postings related to quadrupole moment integrals, which is another situation where the individual property labels should be eight characters long.

My initial hypothesis was that there was a problem reading/processing property integral labels when these comprised eight characters: I had a very quick look at the code but saw nothing obvious, so I am still unclear about what is happening.

Best regards
Pete

[hjaaj]

Hi, the problem is that each label is exactly 8 characters, and the two labels in your case are read without any spacing between. Thus the correct input is e.g.

Code: Select all

XYROTSTRXXROTSTR

(It does not look good, but I guess the authors did not think of labels using all 8 characters when they made the input ...)

Because of this, your second label is read as " XXROTST", which does not exist.

[mmondelo]

Hi,

Thanks a lot to both of you for your help. I have modified the input as you suggested, and though the calculations have not finished yet, they have passed the "critical point" without sending the warning messages, so it seems that was it!

Cheers,

Manel