Search found 186 matches

by hjaaj
25 Jun 2019, 21:30
Forum: Running Dalton
Topic: pbe0 functional
Replies: 1
Views: 229

Re: pbe0 functional

You are right, the RPBEx is wrong (in fact it is PBEx). It has been so since it was introduced in 2005 but it has not been discovered before now. (Code shows it is a cut and paste error.) I do not know how to fix this old C code, maybe someone else does.
by hjaaj
25 Jun 2019, 21:28
Forum: Running Dalton
Topic: MEMCHK ERROR durring third order response calculation
Replies: 3
Views: 204

Re: MEMCHK ERROR durring third order response calculation

An unbalanced active space will never be more correct when doing response calculations. In fact, you have 10 electrons in 9 orbitals, so there will always at least be one occupied orbital without a correlating orbital ... Another issue for balanced space, when the molecule has symmetry the primary c...
by hjaaj
25 Jun 2019, 08:31
Forum: Running Dalton
Topic: fock matrix
Replies: 5
Views: 427

Re: fock matrix

There is no option to print the Fock matrix in AO basis in the SCF section.
by hjaaj
25 Jun 2019, 08:29
Forum: Running Dalton
Topic: MEMCHK ERROR durring third order response calculation
Replies: 3
Views: 204

Re: MEMCHK ERROR durring third order response calculation

There seems to be a memory allocation error when running with CSFs for cubic response. I think it will work if you run with determinants, to do that add the following to your input: *OPTIMIZATION .DETERMINANTS *CI VECTOR .PLUS COMBINATIONS -- Hans Jørgen. PS. Your active space is not balanced, as ca...
by hjaaj
18 Jun 2019, 21:16
Forum: Running Dalton
Topic: fock matrix
Replies: 5
Views: 427

Re: fock matrix

Bur the last Fock matrix in MO basis for closed shell HF is a diagonal matrix with the orbital energies.
by hjaaj
18 Jun 2019, 09:51
Forum: Running Dalton
Topic: fock matrix
Replies: 5
Views: 427

Re: fock matrix

Not understood. In what way do you need to obtain it? Anyway, the Fock matrix is written in binary form to the SIRIFC file when the SCF is converged, and it is read back from this file in e.g. the **RESPONS module if response properties have been requested in input.
by hjaaj
12 Jun 2019, 08:04
Forum: Running Dalton
Topic: QC-SCF not implemented/tested for DFT
Replies: 1
Views: 192

Re: QC-SCF not implemented/tested for DFT

The DIIS is not converging, so it does not help with more DIIS iterations. You could try to give it a bigger level shift, e.g.:

Code: Select all

*SCF INPUT
.SHIFT
 -1.0
 
by hjaaj
09 Jun 2019, 15:23
Forum: Running Dalton
Topic: frozen core approx. with soppa
Replies: 2
Views: 239

Re: frozen core approx. with soppa

PS. I recommend using Dalton2018 instead of Dalton2013.
by hjaaj
09 Jun 2019, 15:22
Forum: Running Dalton
Topic: frozen core approx. with soppa
Replies: 2
Views: 239

Re: frozen core approx. with soppa

As you have found out, this has not been implemented: the information about frozen orbitals in the CC module is not transferred to the RESPONS module, and therefore Dalton aborts when trying to read the T2 coefficients as if no orbitals were frozen in the CC. It might work if you try a calculation i...
by hjaaj
06 Jun 2019, 08:37
Forum: Running Dalton
Topic: The ROOTS Settings do not match the output
Replies: 2
Views: 216

Re: The ROOTS Settings do not match the output

As is written in the output file you uploaded: WARNING: infhso.h is currently dimensioned to max. 10 excited states of any symmetry. 1 specification(s) under .ROOTS have been reduced to this value. To get more than 10 roots, change this line in .../DALTON/include/infhso.h : PARAMETER (MXPHOS = 10) t...
by hjaaj
05 Jun 2019, 10:19
Forum: Running Dalton
Topic: No output file
Replies: 3
Views: 324

Re: No output file

"-mw 15000" sets work memory to 15000 dp words, not 15000 megawords. I suggest to use the -gb or -mb option instead, which defines work memory in gigabytes and megabytes, respectively.
by hjaaj
31 May 2019, 12:28
Forum: Running Dalton
Topic: MEMGET ERROR
Replies: 6
Views: 456

Re: MEMGET ERROR

I looked at your output file again. I notice that you have asked for 150GB of memory with 32 bit integers. With 32 bit integers you can max ask for 15GB of memory, corresponding to approx. 2 gigawords in double precision, otherwise you get integer overflow in the addressing og the internal work arra...
by hjaaj
31 May 2019, 08:41
Forum: Running Dalton
Topic: MEMGET ERROR
Replies: 6
Views: 456

Re: MEMGET ERROR

Your output shows that the calculation only used 488 MB and not 15000 MB.

PS. I recommend upgrading to Dalton2018, but that is unrelated to your memory problem.
by hjaaj
27 May 2019, 09:51
Forum: Running Dalton
Topic: Error running quadratic response calculations
Replies: 3
Views: 260

Re: Error running quadratic response calculations

You asked for automatic detection of symmetry, and it found inversion symmetry. Thus number of irreps is two, and you must specify two numbers for .ROOTS : in this case number of excitations of gerade symmetry and number of excitations of ungerade symmetry to be calculated. If you specify .NOSYMMETR...
by hjaaj
20 May 2019, 10:19
Forum: Running Dalton
Topic: EEF affects TPA but not OPA
Replies: 4
Views: 543

Re: EEF affects TPA but not OPA

Oscillator strengths for .EEF and OPA are now printed if you use the newest master version of Dalton.

-- Hans Jørgen.
by hjaaj
13 May 2019, 10:55
Forum: Running Dalton
Topic: READT: ERROR reading file | bug or not?
Replies: 3
Views: 304

Re: READT: ERROR reading file | bug or not?

I think the most likely explanation is that in case B the disk has run full or some other I/O problem (e.g. network problems).
by hjaaj
08 Apr 2019, 08:15
Forum: Running Dalton
Topic: CC3/aug-cc-pVTZ linear response segfaults
Replies: 18
Views: 1560

Re: CC3/aug-cc-pVTZ linear response segfaults

No, the stderr output is usually in your log file from the job.
by hjaaj
07 Apr 2019, 19:28
Forum: Running Dalton
Topic: CC3/aug-cc-pVTZ linear response segfaults
Replies: 18
Views: 1560

Re: CC3/aug-cc-pVTZ linear response segfaults

Check stderr output, there should be more information about the I/O problem.
by hjaaj
03 Apr 2019, 15:35
Forum: Running Dalton
Topic: CC3/aug-cc-pVTZ linear response segfaults
Replies: 18
Views: 1560

Re: CC3/aug-cc-pVTZ linear response segfaults

In addition, these benchmark* tests will on many systems give timeout with the default 20 min max time for a test (esp. if run in sequential mode).
by hjaaj
29 Mar 2019, 19:47
Forum: Running Dalton
Topic: double-hybrid PBE0DH
Replies: 3
Views: 507

Re: double-hybrid PBE0DH

Dear Tadeusz,

I checked it out, and indeed, since 2015 the DH-DFT has not been working. I have fixed it, and if you update to the newest version on the master branch, your PBE0DH calculations should work :-).

-- Hans Jørgen.
by hjaaj
18 Mar 2019, 12:24
Forum: Running Dalton
Topic: CC3/aug-cc-pVTZ linear response segfaults
Replies: 18
Views: 1560

Re: CC3/aug-cc-pVTZ linear response segfaults

It seemed strange that it should need so much memory, so I investigated further. It turns out that because of a programming error, it only worked if all 2-electron integrals fitted in memory (and maybe it gave wrong results even in this case). This explained the amount of memory needed for the calcu...
by hjaaj
13 Mar 2019, 22:14
Forum: Running Dalton
Topic: Error when run TPA calculation
Replies: 5
Views: 2227

Re: Error when run TPA calculation

Just noticed this old thread because of the entry by Yan Xiong two days ago. Plese NOTE that this has NEVER been a Dalton problem, it is a problem with the parallel system setup on the compute cluster. Searching the internet I found one possible reason, see https://stackoverflow.com/questions/395129...
by hjaaj
13 Mar 2019, 16:47
Forum: Running Dalton
Topic: Response stops for large systems
Replies: 6
Views: 854

Re: Response stops for large systems

Hmm. Seems to abort in DFT integration. More questions:
1) does it work with 10 or 5 roots ?
2) does it work for a 64 bit integer build?
by hjaaj
10 Mar 2019, 23:11
Forum: Running Dalton
Topic: Response stops for large systems
Replies: 6
Views: 854

Re: Response stops for large systems

PS. ".MAXRM" is for max reduced space, and with 15 roots the reduced space has dimension 15 in micro-iteration 1, so far below default .MAXRM.
by hjaaj
10 Mar 2019, 23:09
Forum: Running Dalton
Topic: Response stops for large systems
Replies: 6
Views: 854

Re: Response stops for large systems

Some questions:
1) does the stderr give a traceback?
2) same problem without .PEQM ?
3) you might try OPA with .PRINT of 15, this could give an indication of where in the code the segmentation faults happens ...