Search found 82 matches

by olav
23 Mar 2017, 13:17
Forum: Bug reports
Topic: Typo in integral definition for .EFGCAR?
Replies: 1
Views: 2013

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...
by olav
20 Dec 2016, 09:11
Forum: Running Dalton
Topic: Error running DFT : Segmentation fault
Replies: 4
Views: 3832

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
by olav
23 Nov 2016, 15:00
Forum: Running Dalton
Topic: Quadratic response calculation
Replies: 21
Views: 19578

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
by olav
23 Nov 2016, 07:32
Forum: Running Dalton
Topic: Quadratic response calculation
Replies: 21
Views: 19578

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...
by olav
22 Nov 2016, 15:39
Forum: Running Dalton
Topic: Quadratic response calculation
Replies: 21
Views: 19578

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
by olav
24 Oct 2016, 06:39
Forum: Running Dalton
Topic: Triplet optimization of water
Replies: 13
Views: 15070

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...
by olav
03 Oct 2016, 09:29
Forum: Running Dalton
Topic: Calculating spin-orbit matrix elements
Replies: 42
Views: 36175

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 ...
by olav
14 Sep 2016, 16:40
Forum: Installing Dalton
Topic: Legacy Mac Installation Problem
Replies: 26
Views: 16063

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...
by olav
09 Sep 2016, 12:47
Forum: Running Dalton
Topic: Excited-State Polarizability - huge YY tensor element
Replies: 3
Views: 4437

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...
by olav
15 Aug 2016, 08:50
Forum: Running Dalton
Topic: Calcualation of triplet excited-excited transition moment.
Replies: 6
Views: 7048

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> ...
by olav
20 May 2016, 13:41
Forum: Running Dalton
Topic: Calculating spin-orbit matrix elements
Replies: 42
Views: 36175

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...
by olav
19 May 2016, 17:29
Forum: Running Dalton
Topic: Increase number of starting trial vectors for RESPONSE?
Replies: 2
Views: 4699

Re: Increase number of starting trial vectors for RESPONSE?

Yes you can. Look in the manual for .NSTART

Regards,
Olav
by olav
12 May 2016, 13:17
Forum: Running Dalton
Topic: Wrong number of electrons in DFTINT
Replies: 9
Views: 11201

Re: Wrong number of electrons in DFTINT

Made an entry in the issue-tracking system (#107)
by olav
12 May 2016, 13:14
Forum: Running Dalton
Topic: Wrong number of electrons in DFTINT
Replies: 9
Views: 11201

Re: Wrong number of electrons in DFTINT

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.
by olav
11 May 2016, 14:08
Forum: Running Dalton
Topic: Wrong number of electrons in DFTINT
Replies: 9
Views: 11201

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.
by olav
20 Apr 2016, 13:36
Forum: Running Dalton
Topic: Calculating spin-orbit matrix elements
Replies: 42
Views: 36175

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...
by olav
13 Apr 2016, 12:28
Forum: Running Dalton
Topic: Quadratic response calculation
Replies: 21
Views: 19578

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
by olav
11 Apr 2016, 19:46
Forum: Running Dalton
Topic: Response vector not found on file RSPVEC - SOCs calculations
Replies: 33
Views: 23673

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
by olav
08 Mar 2016, 19:09
Forum: Running Dalton
Topic: Response vector not found on file RSPVEC - SOCs calculations
Replies: 33
Views: 23673

Re: Response vector not found on file RSPVEC - SOCs calculat

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

Regards,
Olav
by olav
08 Mar 2016, 18:52
Forum: Running Dalton
Topic: g-tensor (and rot g) calculations / MCSCF
Replies: 5
Views: 5351

Re: g-tensor (and rot g) calculations / MCSCF

That is not my code at all so I would be as lost as you...
by olav
07 Mar 2016, 14:00
Forum: Running Dalton
Topic: g-tensor (and rot g) calculations / MCSCF
Replies: 5
Views: 5351

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
by olav
04 Mar 2016, 11:14
Forum: Running Dalton
Topic: Response vector not found on file RSPVEC - SOCs calculations
Replies: 33
Views: 23673

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...
by olav
02 Mar 2016, 14:53
Forum: Running Dalton
Topic: How to compute electric and magnetic transition.....
Replies: 3
Views: 3081

Re: How to compute electric and magnetic transition.....

Sorry , should be "-f" for restart

Olav
by olav
02 Mar 2016, 11:24
Forum: Running Dalton
Topic: How to compute electric and magnetic transition.....
Replies: 3
Views: 3081

Re: How to compute electric and magnetic transition.....

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 ...