Error running quadratic response calculations

[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

[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.

[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.

[superrice]

Hello magnus and hjaaj,

It works! Thank you very much!