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Error running quadratic response calculations

Posted: 27 May 2019, 06:49
by superrice
Dear all,

I had an issue running quadratic response calculations. I'm not sure what is the issue so I attached everything.

Many thanks and best regards

Re: Error running quadratic response calculations

Posted: 27 May 2019, 08:36
by magnus
I can reproduce the error but can get around it by not using symmetry, i.e. add NoSymmetry on the 5th line in the molecule file.

Re: Error running quadratic response calculations

Posted: 27 May 2019, 09:51
by hjaaj
You asked for automatic detection of symmetry, and it found inversion symmetry. Thus number of irreps is two, and you must specify two numbers for .ROOTS : in this case number of excitations of gerade symmetry and number of excitations of ungerade symmetry to be calculated.

If you specify .NOSYMMETRY the calculation will be run without symmetry and you only need to specify one number for .ROOTS.

Re: Error running quadratic response calculations

Posted: 28 May 2019, 05:39
by superrice
Hello magnus and hjaaj,

It works! Thank you very much!