Search found 5 matches

by Bruno
14 Oct 2015, 16:25
Forum: Running Dalton
Topic: Lanczos excitation energies and oscillator strengths
Replies: 5
Views: 6280

Re: Lanczos excitation energies and oscillator strengths

It's ok, I added in the script to save these two files in the .tar archive

thanks!

att,
Bruno
by Bruno
14 Oct 2015, 15:49
Forum: Running Dalton
Topic: Lanczos excitation energies and oscillator strengths
Replies: 5
Views: 6280

Re: Lanczos excitation energies and oscillator strengths

I am using the dalton scrip.


att,
Bruno
by Bruno
14 Oct 2015, 13:00
Forum: Running Dalton
Topic: Lanczos excitation energies and oscillator strengths
Replies: 5
Views: 6280

Re: Lanczos excitation energies and oscillator strengths

Dear Sonia,

That's ok.
I think I didn't get it. How do I save these files?

Best regards,
Bruno.
by Bruno
13 Oct 2015, 23:07
Forum: Running Dalton
Topic: Lanczos excitation energies and oscillator strengths
Replies: 5
Views: 6280

Lanczos excitation energies and oscillator strengths

Hi, I'm trying to compare the spectra of transition energy and oscillator strength for H2 molecule obtained with standard CCSD linear response and the spectrum of Lanczos algorithm. I don't know why in my calculation on Lanczos algorithm, it doesn't show the spectrum of energy/oscillator strength (I...
by Bruno
08 Oct 2015, 18:37
Forum: Running Dalton
Topic: ERROR, Reason: Symmetry mismatch in input
Replies: 2
Views: 4073

ERROR, Reason: Symmetry mismatch in input

Hi, I'm new user on Dalton and I'm having a problem. My molecule is HF (hydrogen fluoride) which is C2v. when I tray to get the excitations energies and oscillator strength (with CCSD) from the ground state (A1) to tree excited B1 states (Sym=2 in C2v), I get this error message. " --- SEVERE ERROR, ...