Search found 170 matches

by hjaaj
08 Apr 2019, 08:15
Forum: Running Dalton
Topic: CC3/aug-cc-pVTZ linear response segfaults
Replies: 18
Views: 430

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: 430

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: 430

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: 172

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: 430

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: 1704

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: 251

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: 251

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: 251

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 ...
by hjaaj
23 Feb 2019, 09:36
Forum: Running Dalton
Topic: One-photon oscillator strengths with response
Replies: 3
Views: 228

Re: One-photon oscillator strengths with response

If you also want transition moments in dipole velocity gauge, than add also .DIPVEL
by hjaaj
10 Feb 2019, 22:09
Forum: Running Dalton
Topic: How to use SIRIFC
Replies: 6
Views: 333

Re: How to use SIRIFC

OK, I have now looked at it. The reason for the problem is that I originally implemented SIRIFC for MCSCF. Those who later implemented DFT did not add DFT information to the SIRIFC file (clearly not a priority for them then), therefore the DFT information is not transferred and one gets wrong result...
by hjaaj
09 Feb 2019, 20:43
Forum: Running Dalton
Topic: How to use SIRIFC
Replies: 6
Views: 333

Re: How to use SIRIFC

Dawid, if you upload the three output files, I will find out what goes wrong.
by hjaaj
03 Feb 2019, 20:19
Forum: Running Dalton
Topic: Increasing efficiency of SCF
Replies: 3
Views: 683

Re: Increasing efficiency of SCF

.FCKTRA is for transformation of 2-electron integrals to MO basis, it is NOT relevant for SCF (2-el. integrals in MO basis are not used for Hartree-Fock nor DFT). It is relevant for MP2, CI, MCSCF, ... It is useful to save disk space and for faster integral transformation in parallel.
by hjaaj
03 Dec 2018, 19:57
Forum: Running Dalton
Topic: Problem Running Two photon absorption in a duplet molecule
Replies: 2
Views: 348

Re: Problem Running Two photon absorption in a duplet molecule

Yes, you just remove the .PARALLEL from your input .dal file. (But 30 roots will take a very long time ... probably weeks judging from the 7.5h for the DFT itself with 7 MPI.)

Note that if you have saved files from your DFT optimization, you can restart with the converged orbitals.
by hjaaj
28 Nov 2018, 10:46
Forum: Running Dalton
Topic: Cannot allocate more than 4GB RAM per thread
Replies: 2
Views: 329

Re: Cannot allocate more than 4GB RAM per thread

With 32-bit integers you can max ask for 2**31-1 (because of the sign bit). You asked for 2**31. Try 2**31-1 = 2147483647
This corresponds to almost 16 GB
by hjaaj
11 Nov 2018, 12:10
Forum: Running Dalton
Topic: Trying to calculate optical rotation
Replies: 5
Views: 1844

Re: Trying to calculate optical rotation

I think that your frequencies are very close to resonance and that this causes the very big values. I suggest you look into using damping in Dalton to model the resonance (and close to resonance) situation.
by hjaaj
26 Oct 2018, 18:52
Forum: Running Dalton
Topic: mcscf CAS active space
Replies: 12
Views: 2081

Re: mcscf CAS active space

No, that calculation (running He Hartree-Fock in the MCSCF code) cannot be done with Dalton.
by hjaaj
26 Oct 2018, 02:19
Forum: Running Dalton
Topic: Error calculating polarizability for hydrogen α (i ω) exit code 139
Replies: 10
Views: 1477

Re: Error calculating polarizability for hydrogen α (i ω) exit code 139

PPS. No, the Pople-Nesbet-Berthier equations are for UHF. Dalton is doing ROHF.
by hjaaj
26 Oct 2018, 02:16
Forum: Running Dalton
Topic: Error calculating polarizability for hydrogen α (i ω) exit code 139
Replies: 10
Views: 1477

Re: Error calculating polarizability for hydrogen α (i ω) exit code 139

PS. In the newest master and the upcoming release Dalton2018, this inappropriate and confusing WARNING has been changed to an informational message.
by hjaaj
26 Oct 2018, 02:12
Forum: Running Dalton
Topic: Error calculating polarizability for hydrogen α (i ω) exit code 139
Replies: 10
Views: 1477

Re: Error calculating polarizability for hydrogen α (i ω) exit code 139

Dear Estefania,

The warning does not matter, the necessary integrals are generated as the last line of your quote says.

-- Hans Jørgen.
by hjaaj
26 Oct 2018, 02:10
Forum: Running Dalton
Topic: cc linear response
Replies: 2
Views: 459

Re: cc linear response

I do not know how it ended up that way, not very user friendly, but the two operator labels are always each 8 characters long and they must be specified with NO spacing between. Thus (for example):

Code: Select all

.OPERAT
CM000002CM00003
.OPERAT
XDIPLEN XDIPLEN
by hjaaj
17 Oct 2018, 16:37
Forum: Running Dalton
Topic: Error calculating polarizability for hydrogen α (i ω) exit code 139
Replies: 10
Views: 1477

Re: Error calculating polarizability for hydrogen α (i ω) exit code 139

For the hydrogen atom you can get the exact result with Hartree-Fock and you definitely do not want to run MP2 for the hydrogen atom. The "*CONFIGURATION" input is for .MCSCF and is not used by .HF nor by .DFT. Unrestricted DFT is not implemented in Dalton, restricted high-spin DFT is implemented. Y...
by hjaaj
15 Oct 2018, 15:49
Forum: Running Dalton
Topic: Error calculating polarizability for hydrogen α (i ω) exit code 139
Replies: 10
Views: 1477

Re: Error calculating polarizability for hydrogen α (i ω) exit code 139

I think that this is a specific problem for a one-electron system with no doubly-occupied orbitals - a special case which has not been thoroughly tested.

-- Hans Jørgen.
by hjaaj
01 Oct 2018, 09:54
Forum: Running Dalton
Topic: ESR at CI level - SIRIF file problem
Replies: 3
Views: 1079

Re: ESR at CI level - SIRIF file problem

Dear Marcin I have fixed the problem you report for a CI wave function and .G-TENSOR. If you update to the newest version of the Dalton master branch, then your calculation should complete. Caveat: I have not tested if the calculated g-tensors for CI wave functions will be correct, but I have no rea...
by hjaaj
24 Sep 2018, 15:16
Forum: Running Dalton
Topic: Printing properties from Hermite/**INTEGRALS
Replies: 7
Views: 983

Re: Printing properties from Hermite/**INTEGRALS

This is because there are two different .PROPAV keywords, one in the **NMDDRV section and one in the **RESPONSE section. The vibrational averaging is the first one, using numerical derivatives, while the second one under **RESPONSE just calculates the expectation value at the specified geometry, and...