Search found 4 matches

by federico2099
20 Aug 2020, 19:37
Forum: Running Dalton
Topic: Problems when computing Phosphorescence
Replies: 2
Views: 782

Re: Problems when computing Phosphorescence

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

Best wishes.
Federico
by federico2099
20 Aug 2020, 19:12
Forum: Running Dalton
Topic: Is there any way to include several point charges?
Replies: 2
Views: 644

Re: Is there any way to include several point charges?

Thank you very much Peter!
I will read that chapter and follow your instructions!
Best wishes.
Federico
by federico2099
20 Aug 2020, 17:10
Forum: Running Dalton
Topic: Is there any way to include several point charges?
Replies: 2
Views: 644

Is there any way to include several point charges?

Hello community! I am trying to compute a single point with DFT including the RESPONSE option to get the phosphorescence. The problem is I want to include 352 point charges to my calculation. The first issue was that I had to include the point charges one by one as you might see in the "Mol.out" fil...
by federico2099
20 Aug 2020, 15:58
Forum: Running Dalton
Topic: Problems when computing Phosphorescence
Replies: 2
Views: 782

Problems when computing Phosphorescence

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 di...