Search found 3 matches

by zork
28 Dec 2015, 03:40
Forum: Bug reports
Topic: Why the phosphorescence lifetime is scaled by 3?
Replies: 0
Views: 10669

Why the phosphorescence lifetime is scaled by 3?

Dear Developers, I did a batch of test calculations of phosphorescence, and found that the phosphorescence lifetimes calculated by Dalton are different from the ones I calculated. Here is the output of one teiplet state: Transition energy: 12.225 eV or 101.415 nm Length gauge / mean field spin-orbit...
by zork
27 Dec 2015, 17:50
Forum: Bug reports
Topic: bug of excitation enetgy calculation by CC(2)-LRT
Replies: 1
Views: 5497

bug of excitation enetgy calculation by CC(2)-LRT

Dear Developers, In the following test input, the ^1Sigma^+ and ^1Pi excited states of the HF molecule are calculated by the CC(2)-LRT method. ATOMBASIS HF test Atomtypes=2 Angstrom Charge=1.0 Atoms=1 Basis=3-21G H 0.0000000000 0.0000000000 0.0000000000 Charge=9.0 Atoms=1 Basis=3-21G F 0.0000000000 ...
by zork
19 Nov 2014, 21:46
Forum: Feature suggestions
Topic: NBO-6.0
Replies: 2
Views: 10050

Re: NBO-6.0

Hi,

This is partly possible now. Save a Molden file first using Dalton, and then generate a Nbo .47 file using the latest version of Molden2aim.
http://people.smu.edu/wzou/program/

A lot of data are still missing in this .47 file, but it is enough to do basic Nbo analysis.

Best,
Wenli