Search found 232 matches

by hjaaj
02 Jul 2020, 21:39
Forum: Running Dalton
Topic: MCSCF GIAO
Replies: 2
Views: 17

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: 25
Views: 342

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: 25
Views: 342

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

Again, PLEASE attach your output file to get a response!
by hjaaj
30 Jun 2020, 12:03
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

Again, please attach your output file if you want anyone to look more at your problem.
by hjaaj
30 Jun 2020, 11:53
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

Please use "Attachments" (find it below the input field for text) for all relevant output files and log files !!!! (Do not add input files, because these are copied in the output files.)
by hjaaj
27 Jun 2020, 12:24
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

3 ppm can be a question about how hard the wave function and the response equations are converged, anyway, 3 ppm is less than the model errors.
by hjaaj
26 Jun 2020, 15:05
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 25
Views: 342

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

Does you calculation work without PCM?
by hjaaj
16 Jun 2020, 11:53
Forum: Running Dalton
Topic: Geometry Optimization for Charged Molecules
Replies: 3
Views: 111

Re: Geometry Optimization for Charged Molecules

You can either enter the molecular charge in the .mol file, or you can specify the number of doubly and singly occupied orbitals under *SCF in the .dal file. If you use the first option, it will be with one singly occupied orbital for odd-electron cases, to get e.g. a quartet high-spin calculation y...
by hjaaj
16 Jun 2020, 07:47
Forum: Running Dalton
Topic: pbe0 functional
Replies: 4
Views: 3334

Re: pbe0 functional

RPBEX has now been fixed on the release/2020 branch on gitlab.
by hjaaj
19 May 2020, 11:02
Forum: Running Dalton
Topic: Include relativistic energy corrections into geometry optimization
Replies: 2
Views: 431

Re: Include relativistic energy corrections into geometry optimization

Correct, the mass-velocity and Darwin energy corrections ar printed after each geometry cycle (not after each SCF cycle), and they are just printed for information, they are not used in geometry optimization, also not numerical differentiation. It would be quite easy to implement, but there is a bet...
by hjaaj
14 May 2020, 16:19
Forum: Running Dalton
Topic: Seeking suggestions on running MRCI using RAS3 code
Replies: 4
Views: 2093

Re: Seeking suggestions on running MRCI using RAS3 code

You can indeed do RASCI (basically replace .MCSCF with .CI plus keywords to read in MCSCF orbitals and CI coefficients. If you want to enlarge the CI space compared to the RASSCF by including more RAS3 orbitals, that will not be particularly good, because the added orbitals are not optimized for cor...
by hjaaj
16 Apr 2020, 16:31
Forum: Running Dalton
Topic: @ Reason: PPST: TOO MANY START VECTORS
Replies: 5
Views: 703

Re: @ Reason: PPST: TOO MANY START VECTORS

With .SOSOCC Dalton calculates all p-h excitation energies (#occupied * #virtual), which quickly becomes too big if you try it for bigger molecules. However, for CH4 you can edit .../DALTON/rsp/rspc82.F and change the 400 in the code line PARAMETER (MAXST=400) to something bigger than what you need....
by hjaaj
11 Apr 2020, 13:52
Forum: Running Dalton
Topic: MEMCHK ERROR
Replies: 6
Views: 1053

Re: MEMCHK ERROR

I have looked into your problem. The "MEMCHK ERROR" is caused by your input of .SINGLY occupied with zeroes. I removed these two lines, and the calculation runs ok for me. (An input possibility we had not imagined, I will fix it in Dalton so it will work in future versions.) PS. From the output of m...
by hjaaj
11 Apr 2020, 10:56
Forum: Installing Dalton
Topic: Test Failures after Building Dalton 2020
Replies: 7
Views: 1592

Re: Test Failures after Building Dalton 2020

I looked at the LastTest.log, and the two errors that are not timeout were both in the python script testing for errors, not in Dalton. According to the log they aborted because there is a non-ascii character (0xe2). From your build directory you need to check a test directory of one of the failed t...
by hjaaj
02 Apr 2020, 15:11
Forum: Running Dalton
Topic: Setting thresholds for integral in CASSCF/RASSCF
Replies: 15
Views: 1718

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: 40
Views: 13243

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: 1718

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: 1718

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: 1718

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: 1161

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: 3046

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: 1669

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: 1669

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: 1327

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: 5229

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 ...