Search found 269 matches

by hjaaj
23 Nov 2020, 19:52
Forum: Running Dalton
Topic: No. of occ. orb. > total no. of orb.
Replies: 3
Views: 77

Re: No. of occ. orb. > total no. of orb.

Yes, you can see the negative numbers for "NSSH", the number of secondary orbitals in each symmetry. The first basis functions in symmetry 8 are f orbitals, thus zero with our basis set. The symmetries 1-8 corresponds to sym 1: s, dx2-y2, dz2 sym 2: px, fxxx-xyy, fxzz sym 3: py, fxxy-fyyy, fyzz sym ...
by hjaaj
23 Nov 2020, 08:30
Forum: Running Dalton
Topic: No. of occ. orb. > total no. of orb.
Replies: 3
Views: 77

Re: No. of occ. orb. > total no. of orb.

Please upload your output file (input files are not needed, as they are listed in the output).
(Use "Attachment" tab in "full editor" mode)
by hjaaj
22 Nov 2020, 16:13
Forum: Running Dalton
Topic: What causes the warnings in one kind of ECD calculation but not in another
Replies: 6
Views: 638

Re: What causes the warnings in one kind of ECD calculation but not in another

Your ECP input does not work because you need .RUN PROPERTIES instead of .RUN RESPONSE to get results from the **PROPERTIES module.
by hjaaj
21 Nov 2020, 08:59
Forum: Running Dalton
Topic: Manual says .DFTTHR takes 2 values, but needs 3
Replies: 1
Views: 61

Re: Manual says .DFTTHR takes 2 values, but needs 3

I confirm this error. The third threshold is not used any more in Dalton. I will correct it in the Dalton master branch on gitlab.
by hjaaj
21 Nov 2020, 08:57
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 46
Views: 20255

Re: Which test illustrates SHG calculation in Dalton

**RESPONSE is for MCSCF and DFT response, for CC response you must use the CC response input. See how in the manual.
by hjaaj
18 Nov 2020, 12:45
Forum: Running Dalton
Topic: About Orbital reordering
Replies: 6
Views: 167

Re: About Orbital reordering

Yes, you can specify all reordering for a given symmetry in one line when non-zero number of reordered orbitals in that symmetry, and you can also use multiple lines. If you do not have any orbitals to reorder in a symmetry, then you must not write an empty line for reordering specification for that...
by hjaaj
25 Oct 2020, 23:27
Forum: Running Dalton
Topic: Problems with Constraint function.
Replies: 1
Views: 681

Re: Problems with Constraint function.

You have uploaded the .FINDRE calculation with the converged geometry. Maybe redundant coordinate no. 12 is not the same in the initial geometry and the final geometry? Did you do the .FINDRE with the initial geometry and used that to select red. coord. no. 12? Another thing, ZMAT is always read in ...
by hjaaj
14 Oct 2020, 20:14
Forum: Running Dalton
Topic: Wrong number of electrons in DFTINT
Replies: 10
Views: 15109

Re: Wrong number of electrons in DFTINT

This issue has finally been fixed in the release/2020 branch.
by hjaaj
12 Oct 2020, 09:50
Forum: Running Dalton
Topic: What causes the warnings in one kind of ECD calculation but not in another
Replies: 6
Views: 638

Re: What causes the warnings in one kind of ECD calculation but not in another

Your attached output files above are all for HF. I assume you have performed MCSCF calculations since then, and choosing active space based on MP2 occupation number improve the situation in all calculations I have seen. Note: if two MP2 occupation numbers are close, e.g. 1.974 and 1.977, you should ...
by hjaaj
06 Oct 2020, 14:38
Forum: Running Dalton
Topic: What causes the warnings in one kind of ECD calculation but not in another
Replies: 6
Views: 638

Re: What causes the warnings in one kind of ECD calculation but not in another

This indicates that you have a so-called singlet instability, which is not seen that often. It means that you can get lower HF energy by using complex orbitals (not implemented in Dalton), similar to that a triplet instability means UHF gives lower energy than RHF. Conclusion: you need to use MCSCF ...
by hjaaj
06 Oct 2020, 14:30
Forum: Running Dalton
Topic: Molden inp files not showing symmetry
Replies: 6
Views: 627

Re: Molden inp files not showing symmetry

Many have used ad-hoc guesses for active spaces in the past instead of using e.g. MP2 predicted occupation numbers, as you can do in Dalton. There are NO reasons for including strongly occupied orbitals without correlating orbitals. As the occupation becomes very close to 2.0, any properties will be...
by hjaaj
06 Oct 2020, 14:18
Forum: Running Dalton
Topic: Impression of the A and B matrices of the Polarization Propagator in RPA
Replies: 5
Views: 491

Re: Impression of the A and B matrices of the Polarization Propagator in RPA

Note that the A and B matrices for .SINGLE RESIDUE are the same as for linear response (e.g. for FC). The FCOCO and FCOEX contain Fock matrix type contributions to the A and B matrices. Note that the program will iteratively solve the linear response equations and not calculate the A and B matrices ...
by hjaaj
04 Oct 2020, 18:22
Forum: Running Dalton
Topic: Molden inp files not showing symmetry
Replies: 6
Views: 627

Re: Molden inp files not showing symmetry

A comment on the MCSCF calculation: the active space in symmetries 3 and 4 are fine, but in symmetries 1 and 2 you have only active orbital in each, which means it is a waist of computer resources. This is because there are no correlating orbitals for them, as you can see in the converged MCSCF for ...
by hjaaj
01 Oct 2020, 14:05
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 55
Views: 12034

Re: Can Dalton calculate oscillator strength

FYI: the primary developer of pair-density functional theory is prof. Laura Gagliardi and not prof. Truhlar. Please give credit where credit is due!
by hjaaj
01 Oct 2020, 14:02
Forum: Running Dalton
Topic: Impression of the A and B matrices of the Polarization Propagator in RPA
Replies: 5
Views: 491

Re: Impression of the A and B values of the Polarization Propagator in RPA

There is a debug keyword, which will calculate the triplet A and B separately in the original orbital basis:

Code: Select all

**RESPONSE
.TRPFLG   ! singlet A and B without this keyword
*LINEAR
.ABCHK
by hjaaj
14 Sep 2020, 19:50
Forum: Running Dalton
Topic: Can Dalton report real and imagenary components of the dipole matrix elements?
Replies: 5
Views: 1877

Re: Can Dalton report real and imagenary components of the dipole matrix elements?

See reference [316] in the Dalton 2018 manual for the original derivation and explanation of "damped response theory": [316] Patrick Norman, David M. Bishop, Hans Jrgen Aa. Jensen, and Jens Oddershede. Near-resonant absorption in the time-dependent self-consistent field and multicongurational self-c...
by hjaaj
13 Sep 2020, 10:18
Forum: Running Dalton
Topic: LUCITA calculation
Replies: 3
Views: 604

Re: LUCITA calculation

Always use newest release! I tried with dalton release/2018 - and it worked on my computer. PS. I saw you wanted +5 in charge, so that is OK. It does not make sense to specify "3 5" electrons when you only have one GAS space (which is the same as a CAS space, as Pete writes). "3 5" for last gascip s...
by hjaaj
09 Sep 2020, 13:53
Forum: Running Dalton
Topic: Can Dalton report real and imagenary components of the dipole matrix elements?
Replies: 5
Views: 1877

Re: Can Dalton report real and imagenary components of the dipole matrix elements?

As all wave functions are real, also for excited states, and the dipole operator is a real operator, I do not understand why you would expect imaginary parts? -- It is a different thing if you do a damped response calculation an imaginary lifetime factor.
by hjaaj
07 Sep 2020, 07:16
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 55
Views: 12034

Re: Can Dalton calculate oscillator strength

The answer is yes, using quadratic response. II can see on this forum that you used this yourself in 2016 ...
by hjaaj
06 Sep 2020, 14:26
Forum: Running Dalton
Topic: QR-DFT cross-section equation
Replies: 1
Views: 1002

Re: QR-DFT cross-section equation

search for 'two-photon absorption units' in the search field here on dalton forum
by hjaaj
06 Sep 2020, 14:14
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 55
Views: 12034

Re: Can Dalton calculate oscillator strength

Yes. If you e.g. search for "dft spin-orbit dalton" on google, you get some informative links.
by hjaaj
28 Aug 2020, 15:24
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 55
Views: 12034

Re: Can Dalton calculate oscillator strength

Negative eigenvalues in reduced matrices for triplet properties (as spin-orbit operators) are a sign that your reference state is triplet unstable, i.e. that an unrestricted DFT would give a lower energy (unrestricted DFT is not implemented in Dalton). I think you should be able to get reasonable re...
by hjaaj
14 Aug 2020, 14:21
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 55
Views: 12034

Re: Can Dalton calculate oscillator strength

As long as you can specify the desired CISD with the RAS specifications, and it fits in memory and does not exceed some internal limits, then you can do a TD-CISD. To do that you ask for .CI in the wavefunction part, and then under **RESPONSE the keywords for excitation calculation and oscillator st...
by hjaaj
26 Jul 2020, 21:39
Forum: Running Dalton
Topic: Can Dalton be used to obtain ionization potential
Replies: 2
Views: 721

Re: Can Dalton be used to obtain ionization potential

This is not the strongest point of Dalton, many other programs have better models for ionization potentials. In Dalton you can use the HOMO orbital energy as an approximation with DFT, or you can do separate calculations on molecule and cation and find the energy difference (DFT or MCSCF).
by hjaaj
25 Jul 2020, 19:08
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 55
Views: 12034

Re: Can Dalton calculate oscillator strength

I have finished the calculation of the excited states of hemexazole optimized, all by aug-cc-pVDZ and b3lyp, and found in water, the first one is around 0.14 eV deviating from that obtained by GAMESS stated previously and 0.12eV from that in the reference, and the diagnostic also supports the natur...