Search found 137 matches

by hjaaj
10 Aug 2018, 16:01
Forum: Running Dalton
Topic: Project small basis set on larger one
Replies: 7
Views: 122

Re: Project small basis set on larger one

Another option to save some computer time would be to converge LDA or e.g. PBE first, and then restart the CAM-B3LYP with these orbitals. (LDA and PBE have no exact exchange.) That will work in Dalton. Another comment is that the DFT code in Dalton is more than 10 years old. I would suggest that you...
by hjaaj
03 Aug 2018, 21:37
Forum: Running Dalton
Topic: Project small basis set on larger one
Replies: 7
Views: 122

Re: Project small basis set on larger one

You cannot restart like that with a new basis set. Take your final geometry obtained with the smaller basis set and start a new geometry optimization with aug-cc-pVDZ. This is the fastest when you already have done the geometry optimization with the smaller basis set. However, there is an option ".P...
by hjaaj
03 May 2018, 21:15
Forum: Running Dalton
Topic: magnetizability
Replies: 7
Views: 753

Re: magnetizability

You have calculated properties for the very unphysical total charge of -10, and therefore you get strange results.

Another time, please use the "Attachments" tab below the editing window to add output as an attachment instead of copying it into the editing window.
by hjaaj
03 May 2018, 07:22
Forum: Running Dalton
Topic: magnetizability
Replies: 7
Views: 753

Re: magnetizability

See chapter 9 (in particular 9.1) and section 28.1.1 in the Dalton manual for information about how to calculate magnetizabilities with MCSCF wave functions.

With respect to your error: the *LINEAR input section is for the **RESPONSE module, not for the **PROPERTIES module.
by hjaaj
21 Apr 2018, 15:45
Forum: Running Dalton
Topic: magnetizability
Replies: 7
Views: 753

Re: magnetizability

OK, but you had asked for linear response with the London diamagnetic operator, not expectation value.

Correct, if you want to use open-shell DFT, then you cannot use **PROPERTIES.

You can calculate magnetizabilities with open-shell MCSCF in **PROPERTIES.
by hjaaj
17 Apr 2018, 15:24
Forum: Running Dalton
Topic: magnetizability
Replies: 7
Views: 753

Re: magnetizability

First of all, the diamagnetic contribution is an expectation value (1st order) and not a linear response property (2nd order). Second, the DIASUS operators as ZZdh/DB2 is for use with London orbitals, and London orbitals are not implemented in **RESPONSE. Only if you run with common gauge origin (.N...
by hjaaj
06 Apr 2018, 09:51
Forum: Running Dalton
Topic: Restart an MCSCF excited-state calculation
Replies: 3
Views: 867

Re: Restart an MCSCF excited-state calculation

I suppose you want to do bigger calculations? Because the one in your output file is so small it is not worth bothering with restart. But I would like to find out what happened. The restart file "SIRIUS.RST" contains labels about the information saved in it, and one can read these labels with the li...
by hjaaj
03 Mar 2018, 21:58
Forum: Running Dalton
Topic: Magnetizability of triplet state
Replies: 3
Views: 843

Re: Magnetizability of triplet state

Magnetizabilities are not implemented for open-shell SCF, but it is correct that you can run that calculation with the MCSCF code. The suggested input is, however, not completely correct. To get the same wave function as you specified in your input with MCSCF, you should use: **DALTON INPUT .RUN PRO...
by hjaaj
09 Feb 2018, 09:26
Forum: Running Dalton
Topic: Restart geom. opt
Replies: 1
Views: 683

Re: Restart geom. opt

Yes, that is the easiest way to restart a geometry optimization.

The INFO statement is not important, it tells that Dalton has regenerated necessary information for doing Cauchy-Schwartz screening in the Fock matrix calculations.

-- Hans Jørgen.
by hjaaj
27 Jan 2018, 23:31
Forum: Running Dalton
Topic: (Absolute) sign of magnetic dipole transition matrix elements
Replies: 1
Views: 826

Re: (Absolute) sign of magnetic dipole transition matrix elements

You can never get a specific sign for a transition matrix element. Remember that you can multiply any solution vector to the time-independent Schrödinger equation with -1, and it is still a solution and it still corresponds to the same physical state.

-- Hans Jørgen.
by hjaaj
22 Jan 2018, 12:36
Forum: Running Dalton
Topic: MOLDEN output for UHF
Replies: 1
Views: 747

Re: MOLDEN output for UHF

Hi UHF is not implemented in Dalton. Your calculation was a ROHF calculation, that is, alpha and beta spinorbitals are the same. The occupation numbers are 2.0 for the doubly occupied orbitals and 1.0 for the singly occupied orbital (and 0.0 for the empty/virtual orbitals). If you run a CASSCF then ...
by hjaaj
11 Dec 2017, 16:06
Forum: Running Dalton
Topic: Calculating Full Dipole Moment Matrix at Configuration Interaction Singles level
Replies: 4
Views: 1716

Re: Calculating Full Dipole Moment Matrix at Configuration Interaction Singles level

Marco, it was quite easy to implement, so I have just done it. If you download the master branch (instead of the Dalton16 release branch), your CIS quadratic response should work :-)

-- Hans Jørgen.
by hjaaj
07 Dec 2017, 10:38
Forum: Running Dalton
Topic: Calculating Full Dipole Moment Matrix at Configuration Interaction Singles level
Replies: 4
Views: 1716

Re: Calculating Full Dipole Moment Matrix at Configuration Interaction Singles level

I checked the code, and those who implemented the .CIS option only implemented (and tested) it for excitation energies. (The same for the equivalent .TDA option.) The results you want can be obtained as a CI response calculation if you use the RAS model to specify CIS. (But not as a "direct" calcula...
by hjaaj
24 Oct 2017, 19:14
Forum: Running Dalton
Topic: Dunning b.s. - funny coefficients
Replies: 1
Views: 893

Re: Dunning b.s. - funny coefficients

The two choices 0.1596000 -0.00319100 0.58049600 1.00000000 0.00000000 and 0.1596000 0.00000000 0.00000000 1.00000000 0.00000000 span exactly the same space (the 4 basis functions using the second choice are linear combinations of the 4 basis functions using the first choice, and vice versa). You wi...
by hjaaj
11 Oct 2017, 14:53
Forum: Running Dalton
Topic: Changing of the maximum allowed parameters in the header files for *CCQR calculations
Replies: 1
Views: 1022

Re: Changing of the maximum allowed parameters in the header files for *CCQR calculations

obsolete and obsolete ... The limits are defined so that most cases are expected to run, and it is OK to increase them if you need it for your calculations. They are not made very big by default because bigger values mean bigger static memory allocation and bigger executables.

-- Hans Jørgen.
by hjaaj
10 Oct 2017, 18:15
Forum: Running Dalton
Topic: Calculating spin-orbit matrix elements
Replies: 42
Views: 27900

Re: Calculating spin-orbit matrix elements

Dear Qunghua 1. Please open a new thread for a new question! 2. Anyway, I have looked at your problem. Dalton detects that your molecule has C2 symmetry, and runs it in C2 symmetry which has two irreps.After the .ROOTS key word Dalton thus expects two numbers, telling how many roots you want in each...
by hjaaj
10 Oct 2017, 17:58
Forum: Running Dalton
Topic: Errror with a MCSCF-optimization
Replies: 1
Views: 826

Re: Errror with a MCSCF-optimization

It is required to specify the spatial symmetry of the MCSCF wave function (.SYMMETRY key word).

-- Hans Jørgen.

PS. What you got was not a useful error message, and I have today updated the Dalton master branch to quit with the error message that .SYMMETRY is a required key word for MCSCF (and CI).
by hjaaj
20 Dec 2016, 08:14
Forum: Installing Dalton
Topic: DALTON2016.2 Is Built on macOS Sierra Although C Compiler...
Replies: 19
Views: 8309

Re: DALTON2016.2 Is Built on macOS Sierra Although C Compile

I can only think of one possibility. If you have both openMPI and MPICH installed, then the dalton script will use mpirun from openMPI and not mpiexec from MPICH. We have not taken into account that both may be available. If this is the case, edit the dalton script, find these lines: which mpirun > ...
by hjaaj
18 Dec 2016, 12:36
Forum: Running Dalton
Topic: Calcualation of triplet excited-excited transition moment.
Replies: 6
Views: 5272

Re: Calcualation of triplet excited-excited transition momen

I do not understand which doubts you may have. The output looks OK. Only one comment: You need to add the x, y, and z components of the oscillator strength to get the total value, to be compared with experiment.

-- Hans Jørgen.
by hjaaj
11 Dec 2016, 20:19
Forum: Installing Dalton
Topic: No dalton.x file after compilation without errors
Replies: 5
Views: 2754

Re: No dalton.x file after compilation without errors

I do not know much about this, because I have never been involved in using Dalton with chemshell. But I do know that when you enable chemshell, then no dalton.x will be produced, because dalton is supposed to be called as a subroutine to chemshell (AFAIK). This is the reason you do not get a dalton....
by hjaaj
11 Dec 2016, 20:06
Forum: Installing Dalton
Topic: DALTON2016.2 Is Built on macOS Sierra Although C Compiler...
Replies: 19
Views: 8309

Re: DALTON2016.2 Is Built on macOS Sierra Although C Compile

My guess would be it is a minor problem with that test. But to be sure, could you upload the file rsp_soppapolarnosymm.log which should be in the test_rsp_soppapolarnosym_failed_<something> subdirectory to your build directory. And with respect to the other issue, I need you to upload the outputs fr...
by hjaaj
10 Dec 2016, 16:13
Forum: Running Dalton
Topic: run error
Replies: 9
Views: 4924

Re: run error

Dear Prof. Jessen I think the search and also the change of the two places of the code of DALTON2016.2 are correct according to your proposal, but ..., and thus excuse me for the above tactful statement. Are the unique additions scalable for all kinds of computers and their operating environments o...
by hjaaj
09 Dec 2016, 07:36
Forum: Running Dalton
Topic: MEMCHK ERROR, not a valid memget id in work
Replies: 4
Views: 5060

Re: MEMCHK ERROR, not a valid memget id in work

This seems to be the same error for open shell DFT geometry optimization as encountered by Yan Xiong a couple of weeks ago. I copy my answer. You need to add one line of code in .../DALTON/sirius/sirinp.F to get your doublet DFT geometry optimization working. Here is the output from the diff for ver...
by hjaaj
08 Dec 2016, 21:30
Forum: Running Dalton
Topic: error_run
Replies: 6
Views: 2755

Re: error_run

Pete, In light of the quite many new forum members not noticing the grey text at the top of the forum about posting your output file, I realize (history shows!) that it was probably not that noticeable - most of us do not read everything on a new web page, but only what we think beforehand is import...
by hjaaj
29 Nov 2016, 00:06
Forum: Running Dalton
Topic: run error
Replies: 9
Views: 4924

Re: run error

You need to add one line of code in .../DALTON/sirius/sirinp.F to get your doublet DFT geometry optimization working. Here is the output from the diff for version Dalton2016.2: @@ -986,6 +986,7 @@ C NASH(LSYM) = 1 NASHT = 1 NACTEL = 1 + NROHF(1:8) = NASH(1:8) ELSE IF (HSROHF) THEN LSYM = 1 DO ISYM =...