Problems when computing Phosphorescence

[federico2099]

Hello community!
First of all, I want to thank the developers for this wonderful software. I started using it some weeks ago.
I got some troubles when computing phosphorescence (attached you may see the corresponding files). The strange thing is that I run the code for the same molecule but using different orientations. For one orientation the code runs (files: Output_Run, and Mol_Run.out), but for the other orientation, it crashes in the RESPONSE section (files: Output_Crash, and Mol_Crash.out).

Any help or piece of advice is truly appreciated.

Thank you very much in advance.

Federico

[kennethruud]

In the case of the calculation that crashes, the molecule has Cs symmetry, and thus the program crashes when reading the line in the input following the keyword .ROOTS (it needs to read the number of excited states in both irreducible representations). Thus
.ROOTS
4 4
would solve your problem, or turning of symmetry altogether by adding "NoSymmetry" after "Angstrom" in your molecular input file.


Best regards,

Kenneth

[federico2099]

Thank you very much Kenneth. I turned the symmetry off using the Nosymmetry keyword and is working.

Best wishes.
Federico