Dalton forum

Hi As a general rule there is no right or wrong when it comes to integral prefactors as long as they are known and documented and properly accounted for when the final property is calculated and reported. I don't know about the specifics of this case. You are right that taking the gradient of the el...

geometric Hessians for open-shell DFT has not been tested, and that is basically equivalent to not working.
Yes, in this case there should be a stop in the program...

regards,
Olav

The input is correct, but you can remove the DIPLEN keyword which will calculate a lot of things you do not need. The output is probably correct given the approximation that has been specified, but if it any good is for you to decide.

Regards,
Olav

The dipole transition Sn-Tn is still spin forbidden and you need a perturbation such as spin-orbit to get a non-zero value, i.e. this is a phosphorescence transition. In Dalton you can only do this with S0-Tn (quadratic response single residue) where S0 is the reference ground state. It is not possi...

It is not correct since the S0-T1 transition dipole moment is spin-forbidden. What your input describes is <S|r*s_z|T>. What you probably want is the higher-order phosphorescence transition. Look in the test cases for *phosph* to see an example

Olav

Two comments: As you probably know, ZFS has two contributions, a first-order spin-spin coupling and a second-order spin-orbit coupling. Please note that ZFS in Dalton only contains the spin-spin coupling, which dominates in organic molecules with light atoms. The spin-orbit contribution, which is mo...

Please note that it only makes sense to use the full spin-orbit operator if you also have an all-electron wave function (i.e. not ECPs). Of the two calculations you provide only the second makes sense (EffectiveCoreOneElectron). Even so, this is such a crude approximation that the best you can hope ...

If all else fails, you can try virtualization with Docker Install Docker for your mac, https://docs.docker.com/v1.10/mac/step_one/ Start an ubuntu container (described in link above) Install compilers and tools (apt install gfortran g++ liblapack-dev cmake) Get the Dalton source to your virtual ubun...

Do you get a similar disagreement with HF? Might be best to try the simplest method first. I agree that the off-diagonal discrepancy worrying. Finally a comment. Be aware that the printed value, the double residue of the cubic response function is not the excited state polarizability but the differe...

Dear Lopa, Kenneth is right, the input he suggests should give dipole transition moments between excited triplet states, e.g. <T1 | x | T2>. Note that, just as for the singlet case, the diagonal elements give the difference with respect to the ground state dipole moment, <T1| x | T1> - <S0| x | S0> ...

Your reference calculation should be the ground singlet state (i.e. S0). The input option which is not so self-evident refers to A=spin of operator, B, C spin of excited states, i.e. for spin-orbit S-T transitions in excited states it is always . .ISPABC 1 0 1 The point group symmetry C2 has nothing...

Yes you can. Look in the manual for .NSTART

Regards,
Olav

Made an entry in the issue-tracking system (#107)

bast wrote:Interesting, for me it failed with GNU 6.1.1.

Now I see that it crashes also for GNU in sequential but completes in parallel. Sequentail/parallel diverge after the first iteration.

I could also reproduce it with intel2016, but for gnu the calculation completed. Most definitely a bug, most likely in Dalton but you never know for sure.

Dear Jenny, The calculation you enclose is an ECP calculation with a one-electron spin-orbit with scaled charges. The scaled charges are from e.g. Koseki, J Phys Chem A 99, 12764 (1995) where they were parameterized to fit spin-orbit splittings when used with ECPs. You can see in the output that the...

This output means

E(S1) - E(S0) = 0.13170418
E(S2) - E(S0) = 0.16733093
<S1|z|S2> = -0.21504440

all in a.u.

Regards,
Olav

Dear Giueppse,
If you have the Dalton2016 source change the following line (1473) in DALTON/rsp/hypinp.F

- IF (DOESA .OR. EXMTES) THEN
+ IF (DOESA .OR. EXMTES .OR. ISPINB.NE.ISPINC) THEN

This should solve the problem of missing response vectors

Regards,
Olav

No, that is not possible
/Olav

Dear Giuseppe,
We put this case in the Dalton issue tracking system.

Regards,
Olav

That is not my code at all so I would be as lost as you...

Hi Sonia,
For the g-tensor error I just committed a fix to the Dalton2016 branch. There was indeed a work address bug.

Regards,
Olav

There may be some problem in the code, but you also have a problem in your input file. In testcase 2 Atomtypes=2 Angstrom Generators=1 XY Charge=8.0 Atoms=1 O 0.0 0.0 0.0 Charge=1.0 Atoms=1 H 0.757 0.586 0.0 you have a linear water molecule Bond angles (degrees): ---------------------- atom 1 atom 2...

Sorry , should be "-f" for restart

Olav

For historical reasons it is not possible to run linear and quadratic calculations in one go. The best advice I can offer you is that you first run the linear response and restart the quadratic response from the linear response. e.g. $ dalton lrcalc mol $ dalton -r lrcalc_mol qrcalc mol Verify that ...