Search found 254 matches

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: 1152

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: 60

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: 1152

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: 50
Views: 7367

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: 706

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: 50
Views: 7367

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: 50
Views: 7367

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: 50
Views: 7367

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: 407

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: 50
Views: 7367

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...
by hjaaj
24 Jul 2020, 14:49
Forum: Running Dalton
Topic: Direct way to perform FCI calculations?
Replies: 5
Views: 537

Re: Direct way to perform FCI calculations?

The suggestion by Peter uses the CI module for MCSCF, which is not efficient for large number of active orbitals. That is the GAS-CI / LUCITA as you specified in your example. No one have implemented a .FULLCI or .FCI for LUCITA ( you are welcome to do it on gitlab ;) ). To use the .GAS SHELLS for 6...
by hjaaj
22 Jul 2020, 13:41
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 50
Views: 7367

Re: Can Dalton calculate oscillator strength

I see. It is an error that the information is not written to the output file, I think you would find it in stdout if it was saved.

Anyway, looking into your problem, your error is that you used ".PCMCAV" instead of "*PCMCAV", as far as I can see (I am not PCM expert).
by hjaaj
22 Jul 2020, 13:07
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 50
Views: 7367

Re: Can Dalton calculate oscillator strength

OK, then please upload the total output file.
by hjaaj
22 Jul 2020, 12:37
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 50
Views: 7367

Re: Can Dalton calculate oscillator strength

Look in the output before asking, please, the output tells which keyword is illegal!
by hjaaj
20 Jul 2020, 10:21
Forum: Running Dalton
Topic: Singular Matrix
Replies: 10
Views: 1082

Re: Singular Matrix

PS. I recommend that you switch to the newest version of Dalton.
by hjaaj
20 Jul 2020, 10:19
Forum: Running Dalton
Topic: Singular Matrix
Replies: 10
Views: 1082

Re: Singular Matrix

I agree with Pete's comments, but perhaps two clarifications are useful: 1. Remember to used .INDEX 0 if you want to find a minimum 2. Even when you want a better basis set for your final results, you will save time by doing a pre-optimization with a smaller basis set, and then switch to a better ba...
by hjaaj
12 Jul 2020, 21:10
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 50
Views: 7367

Re: Can Dalton calculate oscillator strength

When you want dipole length oscillator strengths, you must add the keyword

Code: Select all

.DIPLEN
under

Code: Select all

*LINEAR
.
by hjaaj
11 Jul 2020, 13:31
Forum: Running Dalton
Topic: Can Dalton calculate oscillator strength
Replies: 50
Views: 7367

Re: Can Dalton calculate oscillator strength

Please post your output file.
by hjaaj
07 Jul 2020, 18:51
Forum: Running Dalton
Topic: Quadrupole Transition Moments CCSD
Replies: 4
Views: 1509

Re: Quadrupole Transition Moments CCSD

Hi, the problem is that each label is exactly 8 characters, and the two labels in your case are read without any spacing between. Thus the correct input is e.g. XYROTSTRXXROTSTR (It does not look good, but I guess the authors did not think of labels using all 8 characters when they made the input .....
by hjaaj
07 Jul 2020, 09:11
Forum: Running Dalton
Topic: Quadrupole Transition Moments CCSD
Replies: 4
Views: 1509

Re: Quadrupole Transition Moments CCSD

You need to specify the desired property integrals under **INTEGRALS
by hjaaj
06 Jul 2020, 07:54
Forum: Running Dalton
Topic: MEMGET ERROR
Replies: 17
Views: 8172

Re: MEMGET ERROR

Very strange. Maybe you could replace "dalton ..." with "bash -x -v dalton ... >& run.log", then the run.log should show what happens.
by hjaaj
04 Jul 2020, 20:10
Forum: Running Dalton
Topic: MEMGET ERROR
Replies: 17
Views: 8172

Re: MEMGET ERROR

It fails with insufficient memory because Dalton uses the default of ca. 0.5 GB/node, i.e. 26 GB in total in your case. I do not understand this if you used "dalton -gb 2", did you forget the -gb 2? However, most memory is needed on the master. I would therefore suggest something like: "dalton -mb 1...
by hjaaj
02 Jul 2020, 21:39
Forum: Running Dalton
Topic: MCSCF GIAO
Replies: 2
Views: 740

Re: MCSCF GIAO

Symmetry or without symmetry, DO use MP2 to create initial orbitals for the MCSCF! This ia almost always a very good idea. In other cases, where you do not know which active space to choose, you can stop after MP2 and decide based on the MP2 natural orbital occupation numbers.
by hjaaj
01 Jul 2020, 14:50
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 38
Views: 5896

Re: NMR calculation of Si(CH3)4 not converged

Once more, please attach your dalton output instead of asking someone to repeat. You must change from "Quick Reply" to "Full Editor & Preview" in order to attach files.
by hjaaj
01 Jul 2020, 08:37
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 38
Views: 5896

Re: NMR calculation of Si(CH3)4 not converged

Again, PLEASE attach your output file to get a response!