Search found 17 matches

by danielhfriese
09 Sep 2015, 10:00
Forum: Running Dalton
Topic: MPI parallelization of cubic response?
Replies: 1
Views: 3692

MPI parallelization of cubic response?

Hi, Just a question which has to do with my disappointingly low knowledge about parallelization: Could it be that the cubic response part of Dalton or at least parts of it are not MPI-parallelized? Our IT-department just pin-pointed me to weird behaviour of some of my calculations. My suspicion is e...
by danielhfriese
29 Jul 2015, 09:28
Forum: Feature suggestions
Topic: General considerations on printing of results
Replies: 6
Views: 11776

Re: General considerations on printing of results

Then I would ask the question if the circumstances I described are really computer-friendlyness. As it has to do with the postprocessing performed bz the user (using a computer anyway) I would also consider this to be user-friendlyness. But of course it would be best to have outputs which are both h...
by danielhfriese
29 Jul 2015, 09:13
Forum: Feature suggestions
Topic: General considerations on printing of results
Replies: 6
Views: 11776

General considerations on printing of results

Hi all, Some of you might rememember my posting on a better output for TPCD. Following the suggestions here I wrote the output myself and everything is fine. This posting is somewhat similar in topic but more general. I am not really sure if it really fits into this part of the forum, however I thin...
by danielhfriese
09 Jul 2015, 16:08
Forum: Feature suggestions
Topic: Proper printing of two-photon tensors
Replies: 8
Views: 12714

Re: Proper printing of two-photon tensors

Hi Pete, The new feature is already in its testing procedure after a short talk with Kenneth. I have the source code of Dalton but I was not sure whether I was allowed to change anything in it that has not to do with my work (which deals with a Dalton submodule). But having realized that I will not ...
by danielhfriese
09 Jul 2015, 10:06
Forum: Feature suggestions
Topic: Proper printing of two-photon tensors
Replies: 8
Views: 12714

Proper printing of two-photon tensors

Hi, I know these are exotic properties but Dalton actually has an own keyword for the calculation of two-photon circular dichroism (.TPCD in the *QUADRA group). Using this keyword I get exactly what I want to calculate TPCD cross sections: Electric dipole-magnetic dipole transition tensors, electric...
by danielhfriese
08 Jul 2015, 10:40
Forum: Running Dalton
Topic: Double residues of the cubic response function
Replies: 3
Views: 5544

Re: Double residues of the cubic response function

Hi Jogvan,

Thanks for the advice. I am just wondering if Dalton actually has the projection on the orthogonal complement which circumvents the numerical instabilities. I know that in coupled cluster this is available.
by danielhfriese
08 Jul 2015, 09:45
Forum: Running Dalton
Topic: Double residues of the cubic response function
Replies: 3
Views: 5544

Double residues of the cubic response function

Hi, I just tried to calculate the double residue of the cubic response function for water using the following molfile BASIS aug-cc-pVDZ Wasser ohne Symmetrie und mit derselben Geometrie wie in Wasser_01 mit SVP Atomtypes=2 Nosymmetry Charge=8.0 Atoms=1 O 0.00000000000000 0.00000000000000 -0.12178983...
by danielhfriese
03 Jun 2015, 12:19
Forum: Running Dalton
Topic: Optical rotation - what do I do wrong?
Replies: 2
Views: 4470

Re: Optical rotation - what do I do wrong?

This seems to work. Thank you!
by danielhfriese
03 Jun 2015, 09:22
Forum: Running Dalton
Topic: Optical rotation - what do I do wrong?
Replies: 2
Views: 4470

Optical rotation - what do I do wrong?

Hi, I want to run a calculation on optical rotations of some helicene derivates and the calculations always fail after input reading with the error message "end-of-file during read". Can anybody tell me what I do wrong in the input? This is the input I am using: **DALTON INPUT .RUN RESPONSE **INTEGR...
by danielhfriese
22 May 2015, 08:25
Forum: Feature suggestions
Topic: Excited state characterization by default
Replies: 0
Views: 7518

Excited state characterization by default

Hi, At our department we had a discussion about the characterization of excited states some weeks ago. For most quantum chemistry programs it is common that after the determination of excitation energies the characterization of the excited state is printed by default (i.e. the contributions of the o...
by danielhfriese
22 May 2015, 08:19
Forum: Running Dalton
Topic: Transition moments between excited states: Calculations die
Replies: 7
Views: 8179

Re: Transition moments between excited states: Calculations

If I understood the output correctly, the linear response equations are not solved completely simultaneous. They are solved in batches e.g. for XDIPLEN for all frequencies, for YDIPLEN for all frequencies and for ZDIPLEN for all frequencies. What do you actually mean by higher roots? I do not see wh...
by danielhfriese
21 May 2015, 10:04
Forum: Running Dalton
Topic: Transition moments between excited states: Calculations die
Replies: 7
Views: 8179

Re: Transition moments between excited states: Calculations

Hi Pete, Thanks for your reply. I could always successfully kill the jobs when this occurred. But however it is quite difficult to reproduce the error as it happens sometimes and sometimes it does not. But if I can try to restart the calculations with a higher printlevel for the double residues regi...
by danielhfriese
21 May 2015, 08:26
Forum: Running Dalton
Topic: Transition moments between excited states: Calculations die
Replies: 7
Views: 8179

Transition moments between excited states: Calculations die

Hi, I am running quite a lot of calculations concerning transition moments between excited states these days and every now and then I am experiencing problems with this. The problem is that sometimes during the solution of the linear equation systems the calculations just stop and don't do anything ...
by danielhfriese
07 May 2015, 09:10
Forum: Running Dalton
Topic: Excited state electron densities?
Replies: 3
Views: 4793

Re: Excited state electron densities?

Hi Pete, I remeber that my former PhD supervisor Christof Hättig once plotted difference densities for excitations calculated with coupled cluster. The data for that must have been extracted from Turbomole and therefore I was curious whether there might be a similar solution in Dalton. But I admit t...
by danielhfriese
07 May 2015, 08:41
Forum: Running Dalton
Topic: Excited state electron densities?
Replies: 3
Views: 4793

Excited state electron densities?

Hi again, Is Dalton capable to generate data for excited state electron density plots? The ground state density is easily plotted using e.g. the molden-input file which is generated automatcally. But from the manual I did not find any possibility to generate excited state's densities e.g. for differ...
by danielhfriese
06 May 2015, 11:14
Forum: Running Dalton
Topic: Double residues for specific states?
Replies: 2
Views: 3714

Re: Double residues for specific states?

I am just testing this but however a specific input possibliity would render things way more efficient as the number of LES could be reduced dramatically.
by danielhfriese
06 May 2015, 11:03
Forum: Running Dalton
Topic: Double residues for specific states?
Replies: 2
Views: 3714

Double residues for specific states?

Hi all, I tried to calculate the double residues of the quadratic response functions for a 6-helicene derivate using this input: **DALTON INPUT .RUN RESPONSE .DIRECT **INTEGRALS .NOSUP .DIPLEN **WAVE FUNCTIONS .DFT CAMB3LYP *ORBITAL INPUT .AO DELETE 1.0d-44 .CMOMAX 100000000000000 **RESPONSE .MAXRM ...