Search found 192 matches

by hjaaj
11 Sep 2019, 09:30
Forum: Running Dalton
Topic: No output file
Replies: 5
Views: 964

Re: No output file

Edit ..../DALTON/include/rspprp.h and change MAXLBL from 1000 to, say, 2000 and rebuild dalton.
by hjaaj
06 Sep 2019, 10:23
Forum: Running Dalton
Topic: Calculation of spin orbit coupling constant
Replies: 2
Views: 59

Re: Calculation of spin orbit coupling constant

I suggest that you e-mail the authors of that paper and ask them to send you a copy of the relevant dalton input files.
by hjaaj
13 Aug 2019, 09:17
Forum: Bug reports
Topic: Dimensioning and label generation errors (ESR)
Replies: 1
Views: 1317

Re: Dimensioning and label generation errors (ESR)

These problems have been fixed on Dalton Master in August 2019. The labels for Fermi contact were change to go up to 999 atoms, rather than introducing hexadecimal numbering.
by hjaaj
04 Aug 2019, 20:35
Forum: Running Dalton
Topic: ZMAT and Symmetry
Replies: 13
Views: 3029

Re: ZMAT and Symmetry

Alfred, but you specify all atoms in a z-matrix, right? As in your example. And as you can see in the second output you uploaded, when you let Dalton detect symmetry, it reduces automatically the total number of atoms to the number of symmetry-independent atoms and generates the remaining atoms with...
by hjaaj
01 Aug 2019, 21:27
Forum: Running Dalton
Topic: ZMAT and Symmetry
Replies: 13
Views: 3029

Re: ZMAT and Symmetry

Dear Alfred To summarize: 1) When using ZMAT you must specify all atoms in the Z matrix and you must let Dalton determine the symmetry, i.e. it is not allowed to specify any symmetry generators. It is allowed to specify NOSYMMETRY . Any dummy atoms are eliminated, so that is not a problem. 2) You ca...
by hjaaj
01 Aug 2019, 21:14
Forum: Running Dalton
Topic: Dimensioning or labelling error (ESR calc)
Replies: 7
Views: 1835

Re: Dimensioning or labelling error (ESR calc)

Hi Pete I have just submitted a merge request, which I think will fix the problems you observed. For your job there were two problems. Fermi contact labels were only valid up to 99 atoms, I have now increased that to 999 atoms. The other problem was a code error in generating spin-dipole labels to s...
by hjaaj
25 Jun 2019, 21:30
Forum: Running Dalton
Topic: pbe0 functional
Replies: 3
Views: 1279

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: 692

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: 1001

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: 692

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: 1001

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: 1001

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: 548

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: 678

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: 678

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: 610

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: 5
Views: 964

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: 7
Views: 1833

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: 7
Views: 1833

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: 661

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: 1038

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: 690

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: 3092

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: 3092

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: 3092

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).