Search found 218 matches

by hjaaj
02 Apr 2020, 15:11
Forum: Running Dalton
Topic: Setting thresholds for integral in CASSCF/RASSCF
Replies: 15
Views: 175

Re: Setting thresholds for integral in CASSCF/RASSCF

This is because the secondary=virtual orbitals by definition are all those you have not put into an inactive or active space - that is, they are simply the rest.
by hjaaj
02 Apr 2020, 10:18
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 39
Views: 8294

Re: Which test illustrates SHG calculation in Dalton

Fully QM not for bulk, only a single polymer strand, as big as your computer allows. With quite a lot of work you should be able to select one strand for QM and then describe the other polymer strands in the environment by polarizable embedding (the .PEQM option).
by hjaaj
31 Mar 2020, 08:18
Forum: Running Dalton
Topic: Setting thresholds for integral in CASSCF/RASSCF
Replies: 15
Views: 175

Re: Setting thresholds for integral in CASSCF/RASSCF

Orbital energies are not well-defined for MCSCF (as they are not well-defined for restricted open-shell Hartree-Fock). For me, the most important information in analyzing MCSCF results is the natural orbital occupation numbers, they help me decide if I have obtained a balanced and reasonable descrip...
by hjaaj
30 Mar 2020, 11:58
Forum: Running Dalton
Topic: Setting thresholds for integral in CASSCF/RASSCF
Replies: 15
Views: 175

Re: Setting thresholds for integral in CASSCF/RASSCF

re 2 and new question: note that in mcscf the polarizability is to a high degree described with the orbital rotation parameters - a CI-SD as MCSCF will give close to the same accuracy as a CI-SDT with frozen orbitals! When using MCSCF the CI space should be designed to describe the reference state w...
by hjaaj
27 Mar 2020, 17:11
Forum: Running Dalton
Topic: Setting thresholds for integral in CASSCF/RASSCF
Replies: 15
Views: 175

Re: Setting thresholds for integral in CASSCF/RASSCF

Hi, I have analyzed your case and identified some problems. And I will provide some comments, and supplement what Pete has written. note 1) In general I recommend to use MP2 guess for initial orbitals, they are much better than SCF orbitals. My recommended input for your O_2 MCSCF calculation would ...
by hjaaj
25 Jan 2020, 21:10
Forum: Running Dalton
Topic: TPA on CASSCF
Replies: 1
Views: 731

Re: TPA on CASSCF

The input for Two-photon absorption is exactly the same for CASSCF and for HF. Take the example for HF as template and change the wave function to CASSCF.
by hjaaj
30 Dec 2019, 14:52
Forum: Running Dalton
Topic: Conversion of PBEPBE and pbex
Replies: 6
Views: 2338

Re: Conversion of PBEPBE and pbex

Gaussian PBEPBE is just PBE in Dalton input (and in many other programs).

PBEx is just the exchange part, without the correlation part of the PBE functional.
by hjaaj
17 Dec 2019, 22:35
Forum: Running Dalton
Topic: CASSCF-NMR, active space for compound and reference
Replies: 3
Views: 1105

Re: CASSCF-NMR, active space for compound and reference

Tjah. I would do MP2 calculations first and look at the MP2 natural orbital occupation numbers and use these as a guide for the selection of active spaces. It would be pure coincidence if a good choice of active space was the same size for the two molecules. It is important that the choice of active...
by hjaaj
17 Dec 2019, 16:40
Forum: Running Dalton
Topic: CASSCF-NMR, active space for compound and reference
Replies: 3
Views: 1105

Re: CASSCF-NMR, active space for compound and reference

Dear Miro, one cannot answer your question without knowing more about the molecule and the reference molecule.
by hjaaj
17 Dec 2019, 16:39
Forum: Running Dalton
Topic: Convergence issues when running RESPONSE CUBIC
Replies: 1
Views: 898

Re: Convergence issues when running RESPONSE CUBIC

I have looked at your output files. Your choice of active space is very unbalanced and that is probably what causes convergence problems in the response part. This unbalanced active space also means I would not put much confidence in the calculated gamma values. It will not help to increase .MAXITO ...
by hjaaj
27 Nov 2019, 10:49
Forum: Running Dalton
Topic: MEMGET ERROR
Replies: 10
Views: 4099

Re: MEMGET ERROR

Some clarifying comments (I hope): - the 488.28 MB (64 megawords) is the default for each MPI master and worker - "dalton -mb 15000" or "dalton -gb 15" will allocate for work memory 15 GB on each MPI master and worker. That is, if you run MPI on 32 cores with shared memory, you will use 32*15 GB of ...
by hjaaj
15 Nov 2019, 16:55
Forum: Running Dalton
Topic: No output file
Replies: 12
Views: 3463

Re: No output file

I have looked at the output file you sent me by private message. The reason you only get 55 states is that 55 is the number of orbital rotations for your small test case, and 55 is therefore also the maximum number of excited states you can calculate in the response (TD-DFT) part. If you ask for mor...
by hjaaj
14 Nov 2019, 14:57
Forum: Running Dalton
Topic: No output file
Replies: 12
Views: 3463

Re: No output file

1) you need to upload the output file for me to have any chance of answering the question about only 55 states 2) changing include/indqr.h file instead of include/rspprp.h file only reduces the static memory in Dalton, it does not make it possible to run more states. To do that, change "MXLRQR=MAXLB...
by hjaaj
14 Nov 2019, 12:02
Forum: Running Dalton
Topic: No output file
Replies: 12
Views: 3463

Re: No output file

I cannot tell if you need 100 states for your project. How many SOC states you can calculate at most depends on how much memory there is available for Dalton and the setting of MAXLBL and maybe other parameters. With a value of MAXLBL=20000 I would have expected you could calculate 80 states, so may...
by hjaaj
10 Nov 2019, 17:58
Forum: Running Dalton
Topic: RESPONSE under CI calculation : ERROR (MOLLAB) MOLECULE label not found
Replies: 2
Views: 1148

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: 4
Views: 4505

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: 4
Views: 4505

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: 1978

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: 2170

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: 3840

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: 1211

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: 2784

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: 2784

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: 2784

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: 2784

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...