Problems when computing Phosphorescence

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

Post Reply
federico2099
Posts: 4
Joined: 20 Aug 2020, 01:36
First name(s): Federico
Middle name(s): Javier
Last name(s): Hernandez
Affiliation: Queen Mary University of London
Country: United Kingdom

Problems when computing Phosphorescence

Post by federico2099 » 20 Aug 2020, 15:58

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
Attachments
Mol_Crash.out
(120.57 KiB) Downloaded 37 times
output_Crash.out
(5.01 KiB) Downloaded 35 times
output_Run.out
(3.11 KiB) Downloaded 31 times
Mol_Run.out
(168 KiB) Downloaded 32 times

kennethruud
Posts: 270
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: Problems when computing Phosphorescence

Post by kennethruud » 20 Aug 2020, 18:57

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
Posts: 4
Joined: 20 Aug 2020, 01:36
First name(s): Federico
Middle name(s): Javier
Last name(s): Hernandez
Affiliation: Queen Mary University of London
Country: United Kingdom

Re: Problems when computing Phosphorescence

Post by federico2099 » 20 Aug 2020, 19:37

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

Best wishes.
Federico

Post Reply

Who is online

Users browsing this forum: No registered users and 8 guests