Search found 204 matches

by hjaaj
10 Nov 2019, 17:58
Forum: Running Dalton
Topic: RESPONSE under CI calculation : ERROR (MOLLAB) MOLECULE label not found
Replies: 2
Views: 43

Re: RESPONSE under CI calculation : ERROR (MOLLAB) MOLECULE label not found

Dear Ankit, Both response calculations are correct. The CI calculation fails in the **PROPERTIES module which you have asked for with the .RUN ALL input. (I can see it is confusing the way Dalton stops; CI is not implemented in the **PROPERTIES module so Dalton should stop with an error message inst...
by hjaaj
23 Oct 2019, 15:23
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 12
Views: 1624

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

I mean this final energy: @ Final DFT energy: -2824.469146640524 and these final HOMO-LUMO energies: E(LUMO) : -0.13437205 au (symmetry 1) - E(HOMO) : -0.14494639 au (symmetry 1) ------------------------------------------ gap : 0.01057434 au Note that the HOMO and LUMO orbital energies are very clos...
by hjaaj
23 Oct 2019, 13:55
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 12
Views: 1624

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Your spin-orbit coupling constants are garbage, because your calculation is triplet unstable (complex eigenvalues in the calculation of lowest triplet excitation). The differences between the two calculations are caused by numerical noise because of the non-convergence. Either your DFT iterations do...
by hjaaj
15 Oct 2019, 09:33
Forum: Running Dalton
Topic: ERROR: open-shell DFT quadratic response not implemented for parallel calculations.
Replies: 4
Views: 398

Re: ERROR: open-shell DFT quadratic response not implemented for parallel calculations.

You are missing all the hydrogens in your molecule, and that gave an odd number of electrons!
by hjaaj
14 Oct 2019, 10:02
Forum: Running Dalton
Topic: Symmetry problem
Replies: 6
Views: 498

Re: Symmetry problem

Your output shows that there are lot of complex eigenvalues both in the calculation of the singlet excitation vector+energy and of the triplet one. This means that your reference state calculation is not OK and therefore you cannot trust any of the results. I think the DIIS converged to a stationary...
by hjaaj
08 Oct 2019, 10:26
Forum: General discussions
Topic: Modifying SCF integrals
Replies: 2
Views: 701

Re: Modifying SCF integrals

Well ... If m_factor is the electronic mass factor and e_factor is the factor on the electronic charge, I think the easiest is to modify the lines where the one-electron Hamiltonian is constructed by adding the kinetic energy integrals and the nuclear attraction integrals in .../DALTON/abacus/her1dr...
by hjaaj
08 Oct 2019, 09:58
Forum: Running Dalton
Topic: Error in quadratic spin-orbit coupling constant calculation
Replies: 2
Views: 212

Re: Error in quadratic spin-orbit coupling constant calculation

edit the file .../DALTON/amfi/symtra.F. Near the top of the file you find the following two lines:

Code: Select all

      parameter(maxorbs=700)
      parameter(maxcent=80)
Increase these two parameters so they are sufficient for your calculations and rebuild dalton.
by hjaaj
07 Oct 2019, 19:20
Forum: Running Dalton
Topic: Difference between properties value
Replies: 13
Views: 609

Re: Difference between properties value

The three values of -0.064666 are NOT the spin-orbit coupling. The value is the difference between the triplet and singlet excitation energies, and that difference enters the quadratic response formula for the transition moment - see the theory. That difference is of course the same for x, y, and z ...
by hjaaj
04 Oct 2019, 12:49
Forum: Running Dalton
Topic: Difference between properties value
Replies: 13
Views: 609

Re: Difference between properties value

a comment: I used .SPNORX, only the x-component of the spin-orbit coupling, instead of .SPIN-ORBIT, because in my test case only the x-component gives a non-zero contribution between symmetries 1 and 3.
by hjaaj
04 Oct 2019, 09:42
Forum: Running Dalton
Topic: Difference between properties value
Replies: 13
Views: 609

Re: Difference between properties value

I do not think double residue with spin-orbit has been tested/used by any of the authors of that part. Anyway, I tried, and with the following input for a test case: **RESPONSE .TRPFLG *QUADRATIC .DOUBLE .SPNORX .ISPABC 1 0 1 .ROOTS 1 0 1 0 **END OF DALTON INPUT DALTON delivered in the output the to...
by hjaaj
03 Oct 2019, 10:56
Forum: Running Dalton
Topic: Difference between properties value
Replies: 13
Views: 609

Re: Difference between properties value

I am not quite sure what you mean. Anyway, ".SPIN-ORB" kyword for linear response will include both 1-electron and 2-electron spin-orbit. The "X1SPNORB" is the label for the 1-electron spin-orbit x-component and if you specify that as a property operator, then that specification will only include th...
by hjaaj
26 Sep 2019, 12:19
Forum: Running Dalton
Topic: Calculation of spin orbit coupling constant
Replies: 12
Views: 961

Re: Calculation of spin orbit coupling constant

You have to look at the log file, there is no error message in the output file. One guess is that your disk ran full, the 2-electron spin-orbit integrals will use a lot of disk space.
by hjaaj
11 Sep 2019, 09:30
Forum: Running Dalton
Topic: No output file
Replies: 5
Views: 1296

Re: No output file

Edit ..../DALTON/include/rspprp.h and change MAXLBL from 1000 to, say, 2000 and rebuild dalton.
by hjaaj
06 Sep 2019, 10:23
Forum: Running Dalton
Topic: Calculation of spin orbit coupling constant
Replies: 12
Views: 961

Re: Calculation of spin orbit coupling constant

I suggest that you e-mail the authors of that paper and ask them to send you a copy of the relevant dalton input files.
by hjaaj
13 Aug 2019, 09:17
Forum: Bug reports
Topic: Dimensioning and label generation errors (ESR)
Replies: 1
Views: 1609

Re: Dimensioning and label generation errors (ESR)

These problems have been fixed on Dalton Master in August 2019. The labels for Fermi contact were change to go up to 999 atoms, rather than introducing hexadecimal numbering.
by hjaaj
04 Aug 2019, 20:35
Forum: Running Dalton
Topic: ZMAT and Symmetry
Replies: 13
Views: 3859

Re: ZMAT and Symmetry

Alfred, but you specify all atoms in a z-matrix, right? As in your example. And as you can see in the second output you uploaded, when you let Dalton detect symmetry, it reduces automatically the total number of atoms to the number of symmetry-independent atoms and generates the remaining atoms with...
by hjaaj
01 Aug 2019, 21:27
Forum: Running Dalton
Topic: ZMAT and Symmetry
Replies: 13
Views: 3859

Re: ZMAT and Symmetry

Dear Alfred To summarize: 1) When using ZMAT you must specify all atoms in the Z matrix and you must let Dalton determine the symmetry, i.e. it is not allowed to specify any symmetry generators. It is allowed to specify NOSYMMETRY . Any dummy atoms are eliminated, so that is not a problem. 2) You ca...
by hjaaj
01 Aug 2019, 21:14
Forum: Running Dalton
Topic: Dimensioning or labelling error (ESR calc)
Replies: 7
Views: 2528

Re: Dimensioning or labelling error (ESR calc)

Hi Pete I have just submitted a merge request, which I think will fix the problems you observed. For your job there were two problems. Fermi contact labels were only valid up to 99 atoms, I have now increased that to 999 atoms. The other problem was a code error in generating spin-dipole labels to s...
by hjaaj
25 Jun 2019, 21:30
Forum: Running Dalton
Topic: pbe0 functional
Replies: 3
Views: 1645

Re: pbe0 functional

You are right, the RPBEx is wrong (in fact it is PBEx). It has been so since it was introduced in 2005 but it has not been discovered before now. (Code shows it is a cut and paste error.) I do not know how to fix this old C code, maybe someone else does.
by hjaaj
25 Jun 2019, 21:28
Forum: Running Dalton
Topic: MEMCHK ERROR durring third order response calculation
Replies: 3
Views: 968

Re: MEMCHK ERROR durring third order response calculation

An unbalanced active space will never be more correct when doing response calculations. In fact, you have 10 electrons in 9 orbitals, so there will always at least be one occupied orbital without a correlating orbital ... Another issue for balanced space, when the molecule has symmetry the primary c...
by hjaaj
25 Jun 2019, 08:31
Forum: Running Dalton
Topic: fock matrix
Replies: 5
Views: 1341

Re: fock matrix

There is no option to print the Fock matrix in AO basis in the SCF section.
by hjaaj
25 Jun 2019, 08:29
Forum: Running Dalton
Topic: MEMCHK ERROR durring third order response calculation
Replies: 3
Views: 968

Re: MEMCHK ERROR durring third order response calculation

There seems to be a memory allocation error when running with CSFs for cubic response. I think it will work if you run with determinants, to do that add the following to your input: *OPTIMIZATION .DETERMINANTS *CI VECTOR .PLUS COMBINATIONS -- Hans Jørgen. PS. Your active space is not balanced, as ca...
by hjaaj
18 Jun 2019, 21:16
Forum: Running Dalton
Topic: fock matrix
Replies: 5
Views: 1341

Re: fock matrix

Bur the last Fock matrix in MO basis for closed shell HF is a diagonal matrix with the orbital energies.
by hjaaj
18 Jun 2019, 09:51
Forum: Running Dalton
Topic: fock matrix
Replies: 5
Views: 1341

Re: fock matrix

Not understood. In what way do you need to obtain it? Anyway, the Fock matrix is written in binary form to the SIRIFC file when the SCF is converged, and it is read back from this file in e.g. the **RESPONS module if response properties have been requested in input.
by hjaaj
12 Jun 2019, 08:04
Forum: Running Dalton
Topic: QC-SCF not implemented/tested for DFT
Replies: 1
Views: 743

Re: QC-SCF not implemented/tested for DFT

The DIIS is not converging, so it does not help with more DIIS iterations. You could try to give it a bigger level shift, e.g.:

Code: Select all

*SCF INPUT
.SHIFT
 -1.0