Search found 84 matches
- 27 Feb 2020, 06:32
- Forum: Running Dalton
- Topic: SOC matrix element between high multiplicities
- Replies: 2
- Views: 3383
Re: SOC matrix element between high multiplicities
Theoretically you can only do this with Dalton in the context of a CI response calculation, assuming e.g. that you have a converged quintet reference state and run a CI linear response with (frozen orbital) calculation on top of that, plus, you would have to manually analyse the multiplicity of the ...
- 10 Feb 2020, 10:15
- Forum: Running Dalton
- Topic: A question about phosphorescence lifetime
- Replies: 2
- Views: 2071
Re: A question about phosphorescence lifetime
Dear Qiaosong For transitions between non-degenerate states, the general rule for the total transition rate is to average initial states and sum over final states. In the most common picture with a T->S transition, an ensemble average over the triplet states,assuming they are equally populated, show...
- 23 Mar 2017, 13:17
- Forum: Bug reports
- Topic: Typo in integral definition for .EFGCAR?
- Replies: 1
- Views: 4291
Re: Typo in integral definition for .EFGCAR?
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...
- 20 Dec 2016, 09:11
- Forum: Running Dalton
- Topic: Error running DFT : Segmentation fault
- Replies: 4
- Views: 6829
Re: Error running DFT : Segmentation fault
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
Yes, in this case there should be a stop in the program...
regards,
Olav
- 23 Nov 2016, 15:00
- Forum: Running Dalton
- Topic: Quadratic response calculation
- Replies: 21
- Views: 26823
Re: Quadratic response calculation
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
Regards,
Olav
- 23 Nov 2016, 07:32
- Forum: Running Dalton
- Topic: Quadratic response calculation
- Replies: 21
- Views: 26823
Re: Quadratic response calculation
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...
- 22 Nov 2016, 15:39
- Forum: Running Dalton
- Topic: Quadratic response calculation
- Replies: 21
- Views: 26823
Re: Quadratic response calculation
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
Olav
- 24 Oct 2016, 06:39
- Forum: Running Dalton
- Topic: Triplet optimization of water
- Replies: 13
- Views: 19406
Re: Triplet optimization of water
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...
- 03 Oct 2016, 09:29
- Forum: Running Dalton
- Topic: Calculating spin-orbit matrix elements
- Replies: 43
- Views: 51633
Re: Calculating spin-orbit matrix elements
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 ...
- 14 Sep 2016, 16:40
- Forum: Installing Dalton
- Topic: Legacy Mac Installation Problem
- Replies: 26
- Views: 36517
Re: Legacy Mac Installation Problem
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...
- 09 Sep 2016, 12:47
- Forum: Running Dalton
- Topic: Excited-State Polarizability - huge YY tensor element
- Replies: 3
- Views: 6407
Re: Excited-State Polarizability - huge YY tensor element
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...
- 15 Aug 2016, 08:50
- Forum: Running Dalton
- Topic: Calcualation of triplet excited-excited transition moment.
- Replies: 6
- Views: 9945
Re: Calcualation of triplet excited-excited transition momen
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> ...
- 20 May 2016, 13:41
- Forum: Running Dalton
- Topic: Calculating spin-orbit matrix elements
- Replies: 43
- Views: 51633
Re: Calculating spin-orbit matrix elements
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...
- 19 May 2016, 17:29
- Forum: Running Dalton
- Topic: Increase number of starting trial vectors for RESPONSE?
- Replies: 2
- Views: 6473
Re: Increase number of starting trial vectors for RESPONSE?
Yes you can. Look in the manual for .NSTART
Regards,
Olav
Regards,
Olav
- 12 May 2016, 13:17
- Forum: Running Dalton
- Topic: Wrong number of electrons in DFTINT
- Replies: 10
- Views: 15918
Re: Wrong number of electrons in DFTINT
Made an entry in the issue-tracking system (#107)
- 12 May 2016, 13:14
- Forum: Running Dalton
- Topic: Wrong number of electrons in DFTINT
- Replies: 10
- Views: 15918
Re: Wrong number of electrons in DFTINT
Now I see that it crashes also for GNU in sequential but completes in parallel. Sequentail/parallel diverge after the first iteration.bast wrote:Interesting, for me it failed with GNU 6.1.1.
- 11 May 2016, 14:08
- Forum: Running Dalton
- Topic: Wrong number of electrons in DFTINT
- Replies: 10
- Views: 15918
Re: Wrong number of electrons in DFTINT
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.
- 20 Apr 2016, 13:36
- Forum: Running Dalton
- Topic: Calculating spin-orbit matrix elements
- Replies: 43
- Views: 51633
Re: Calculating spin-orbit matrix elements
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...
- 13 Apr 2016, 12:28
- Forum: Running Dalton
- Topic: Quadratic response calculation
- Replies: 21
- Views: 26823
Re: Quadratic response calculation
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
E(S1) - E(S0) = 0.13170418
E(S2) - E(S0) = 0.16733093
<S1|z|S2> = -0.21504440
all in a.u.
Regards,
Olav
- 11 Apr 2016, 19:46
- Forum: Running Dalton
- Topic: Response vector not found on file RSPVEC - SOCs calculations
- Replies: 33
- Views: 33159
Re: Response vector not found on file RSPVEC - SOCs calculat
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
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
- 18 Mar 2016, 10:16
- Forum: Running Dalton
- Topic: magnetic transition dipole moments between excited states
- Replies: 6
- Views: 10812
Re: magnetic transition dipole moments between excited state
No, that is not possible
/Olav
/Olav
- 08 Mar 2016, 19:09
- Forum: Running Dalton
- Topic: Response vector not found on file RSPVEC - SOCs calculations
- Replies: 33
- Views: 33159
Re: Response vector not found on file RSPVEC - SOCs calculat
Dear Giuseppe,
We put this case in the Dalton issue tracking system.
Regards,
Olav
We put this case in the Dalton issue tracking system.
Regards,
Olav
- 08 Mar 2016, 18:52
- Forum: Running Dalton
- Topic: g-tensor (and rot g) calculations / MCSCF
- Replies: 5
- Views: 8022
Re: g-tensor (and rot g) calculations / MCSCF
That is not my code at all so I would be as lost as you...
- 07 Mar 2016, 14:00
- Forum: Running Dalton
- Topic: g-tensor (and rot g) calculations / MCSCF
- Replies: 5
- Views: 8022
Re: g-tensor (and rot g) calculations / MCSCF
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
For the g-tensor error I just committed a fix to the Dalton2016 branch. There was indeed a work address bug.
Regards,
Olav
- 04 Mar 2016, 11:14
- Forum: Running Dalton
- Topic: Response vector not found on file RSPVEC - SOCs calculations
- Replies: 33
- Views: 33159
Re: Response vector not found on file RSPVEC - SOCs calculat
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...