Search found 11 matches

by jd140
27 Mar 2014, 14:11
Forum: Running Dalton
Topic: Excited to excited states dipole moments
Replies: 7
Views: 8558

Re: Excited to excited states dipole moments

Hi Olav,

Thanks for the clarification. Indeed, I was aware of this.
JCD
by jd140
27 Mar 2014, 11:22
Forum: Running Dalton
Topic: Excited to excited states dipole moments
Replies: 7
Views: 8558

Re: Excited to excited states dipole moments

Hi Peter,

Thanks for your reply it gives me a direction of where to start looking to explain this discrepancy. I will keep you updated.
I'm not sure I understand what you mean in your P.S. though.
Best regards,
JCD
by jd140
26 Mar 2014, 16:00
Forum: Running Dalton
Topic: Excited to excited states dipole moments
Replies: 7
Views: 8558

Re: Excited to excited states dipole moments

Indeed, I wanted to avoid giving names, but I realise it's difficult to help without knowing which packages I'm talking about. So that's:
- Firefly (ex- PC-GAMESS): http://classic.chem.msu.su/gran/gamess/index.html
- Gaussian09: http://www.gaussian.com/g_prod/g09.htm

Thanks,
JCD
by jd140
26 Mar 2014, 14:36
Forum: Running Dalton
Topic: Excited to excited states dipole moments
Replies: 7
Views: 8558

Excited to excited states dipole moments

Dear all, I have been a number of quadratic response calculations with double residue, using DFT (B3LYP and CAM-B3LYP), in order to obtain the excitation energies and transition dipole moment for the calculation of excited-state absorption spectra. I have compared the results provided by Dalton2013 ...
by jd140
25 Mar 2014, 15:05
Forum: Running Dalton
Topic: Error: INQRLR: TOO MANY PROPERTIES SPECIFIED
Replies: 11
Views: 10357

Re: Error: INQRLR: TOO MANY PROPERTIES SPECIFIED

Thanks very much for your having pointed me to this past helpful discussion and for having provided the tip about the undocumented ESA option, which seems super-useful indeed !
by jd140
25 Mar 2014, 13:05
Forum: Running Dalton
Topic: Error: INQRLR: TOO MANY PROPERTIES SPECIFIED
Replies: 11
Views: 10357

Re: Error: INQRLR: TOO MANY PROPERTIES SPECIFIED

Hi Olav, Thanks. I would like to compute such a high number of states because I aim at calculating the excited state absortion spectra for a 0-3eV range (from the excited state, or around 3-6eV relatively to the ground state), and I that's typically how many states I need for this. What does make yo...
by jd140
25 Mar 2014, 12:40
Forum: Running Dalton
Topic: Error: INQRLR: TOO MANY PROPERTIES SPECIFIED
Replies: 11
Views: 10357

Re: Error: INQRLR: TOO MANY PROPERTIES SPECIFIED

Hi Joanna,
Thanks, I'll try this.
JCD
by jd140
25 Mar 2014, 12:22
Forum: Running Dalton
Topic: Error: INQRLR: TOO MANY PROPERTIES SPECIFIED
Replies: 11
Views: 10357

Error: INQRLR: TOO MANY PROPERTIES SPECIFIED

Hello, I have been running a few quadratic response calcualtions with the imput files being something like: **DALTON INPUT .RUN WAVE FUNCTIONS .RUN RESPONSE .DIRECT **INTEGRAL .NOSUP .DIPLEN **WAVE FUNCTIONS .DFT CAMB3LYP *ORBITAL INPUT .NOSUPSYM **RESPONSE .MAXRM 3000 *QUADRA .MAX IT 1000 .DOUBLE R...
by jd140
19 Mar 2014, 11:57
Forum: Running Dalton
Topic: Error exit code 2
Replies: 2
Views: 4420

Re: Error exit code 2

Hi,

Thank you for your reply. Yes, my investigations lead to a similar conclusion - I havent quite understood why this is happening though, but the error is becoming less and less frequent. I'll be in touch with my system manager, with the help of your useful reply.
JCD
by jd140
18 Mar 2014, 14:49
Forum: Running LSDalton
Topic: Quadratic Response Calculation on LSDalton
Replies: 8
Views: 11757

Re: Quadratic Response Calculation on LSDalton

Hi Jean,
I am not sure what your excatly want to do, but I use Dalton to compute transition dipole moments between excited states. This can typically be requested by the following entry:
*QUADRA
.DOUBLE RESIDUE
.DIPLEN
.ROOTS
50

Jean-Christophe
by jd140
06 Mar 2014, 17:31
Forum: Running Dalton
Topic: Error exit code 2
Replies: 2
Views: 4420

Error exit code 2

Dear all, I get the following error messages when I'm trying to run my calculations with Dalton (quadratic response calculations, but the program aborts usually during the section "DIIS optimization of Hartree-Fock" in SIRIUS). I have no idea what this error message is about, could you help me? Than...