Search found 6 matches

by AndreAnda
28 Sep 2015, 13:53
Forum: Running LSDalton
Topic: Problems converging TDDFT calculations
Replies: 16
Views: 36481

Re: Problems converging TDDFT calculations

Here is an example of the output.

Can you learn anything from it?

André
by AndreAnda
22 Sep 2015, 08:12
Forum: Running LSDalton
Topic: Problems converging TDDFT calculations
Replies: 16
Views: 36481

Re: Problems converging TDDFT calculations

The fine grid did squeeze them through. But the problem with excitation energies that do not fit in with the rest of the configuration space still remains.

Any thoughts on what's causing this?

Thanks again.

André Anda
by AndreAnda
04 Sep 2015, 13:03
Forum: Running LSDalton
Topic: Problems converging TDDFT calculations
Replies: 16
Views: 36481

Re: Problems converging TDDFT calculations

Here are the output and input of the two failed calculations
by AndreAnda
03 Sep 2015, 12:49
Forum: Running LSDalton
Topic: Problems converging TDDFT calculations
Replies: 16
Views: 36481

Re: Problems converging TDDFT calculations

Only 2 out of 99 calculations failed (due to "too many rejections..."). However, for a particular hydrogen displacement (0.6 Å, and not for 0.5 Å or 0.7 Å) it doesn't find the excited state corresponding to the optical transition we're looking for (the oscillator strengths are too weak). The ground ...
by AndreAnda
17 Aug 2015, 07:31
Forum: Running LSDalton
Topic: Problems converging TDDFT calculations
Replies: 16
Views: 36481

Re: Problems converging TDDFT calculations

Both of them now worked. Thanks a lot!

André Anda
by AndreAnda
07 Aug 2015, 13:49
Forum: Running LSDalton
Topic: Problems converging TDDFT calculations
Replies: 16
Views: 36481

Problems converging TDDFT calculations

I am calculating excitation energies using TDDFT but only half of my calculations are successful. The input files differ only in small displacements of one dihedral angle and one H atom, but do not seem to have anything to do with the failed calculations. The errors seem to be equally shared between...