Search found 59 matches

by Addiw7
27 Aug 2018, 15:43
Forum: Running Dalton
Topic: DFT single point crashes for large systems
Replies: 5
Views: 889

Re: DFT single point crashes for large systems

Thank you for time to check that. I will also give it a try after I recompile Dalton 2016.2 that I got.

By the way, what was the wall time for first iteration and how many processors did you use?
by Addiw7
15 Aug 2018, 10:33
Forum: Running Dalton
Topic: Increasing efficiency of SCF
Replies: 1
Views: 423

Increasing efficiency of SCF

Dear All, As I wrote in some previous posts, I want to perform calculations of one- and two-photon absorption spectra for large molecular clusters (100-450 atoms). The first problem I encounter is related to creepingly slow SCF procedure for CAM-B3LYP-D3BJ density even for relatively small clusters ...
by Addiw7
11 Aug 2018, 12:48
Forum: Running Dalton
Topic: Project small basis set on larger one
Replies: 7
Views: 1210

Re: Project small basis set on larger one

Dear Hans Jorgen,

Is it possible to converge CAM-B3LYP density and KS orbitals in LSDALTON and use it as start for calculations in DALTON?

Best wishes,
DG
by Addiw7
10 Aug 2018, 16:13
Forum: Running Dalton
Topic: Project small basis set on larger one
Replies: 7
Views: 1210

Re: Project small basis set on larger one

Yes, I am aware that LSDALTON is more efficient however it lacks some functionalities, e.g. electrostatic and polarizable embedding that I will
require for further calculations.
by Addiw7
10 Aug 2018, 15:55
Forum: Running Dalton
Topic: DFT single point crashes for large systems
Replies: 5
Views: 889

Re: DFT single point crashes for large systems

Yes, I had to change some parameters in maxorb.h and infvar.h. In maxorb.h I set PARAMETER (MXSHEL = 8000, MXPRIM = 80000 ) PARAMETER (MXCORB = 10000, MXORBT = MXCORB*(MXCORB + 1)/2 ) PARAMETER (MAXOCC = 8000) PARAMETER (MXCORB_CC = 3000 ) and in infvar.h PARAMETER ( MAXWOP = 5000000 ) which is ten ...
by Addiw7
10 Aug 2018, 11:23
Forum: Running Dalton
Topic: DFT single point crashes for large systems
Replies: 5
Views: 889

DFT single point crashes for large systems

Dear Dalton Users, I am performing single-point CAM-B3LYP-D3BJ/aug-cc-pVDZ calculations for large system (421 atoms, 1336 electrons) and I can't see a good reason my calculations suddenly crash. I attach both outputs. These calculations were restarted using SIRIUS.RST file created after one SCF opti...
by Addiw7
06 Aug 2018, 12:52
Forum: Installing Dalton
Topic: Dalton 2016.0 does not terminate properly with
Replies: 3
Views: 738

Re: Dalton 2016.0 does not terminate properly with

Hi again,

I have solved the problem. It was an error related to loading improper openmpi module.

Best wishes,
DG
by Addiw7
05 Aug 2018, 10:40
Forum: Running Dalton
Topic: Project small basis set on larger one
Replies: 7
Views: 1210

Re: Project small basis set on larger one

Dear Professor Ruud,

Thank you for your answer. I would love to help, however I don't have enough experience in programming to get involved in development.

Best wishes,
Dawid Grabarek
by Addiw7
04 Aug 2018, 08:28
Forum: Running Dalton
Topic: Project small basis set on larger one
Replies: 7
Views: 1210

Re: Project small basis set on larger one

But I don't do geometry optimization. I just want to obtain CAM-B3LYP density in single-point calculations and it's usually faster to converge SCF equations in smaller basis set and then do the projection on larger and recalculate with larger one. Such a solution is available in many other computati...
by Addiw7
03 Aug 2018, 13:14
Forum: Installing Dalton
Topic: Dalton 2016.0 does not terminate properly with
Replies: 3
Views: 738

Re: Dalton 2016.0 does not terminate properly with

Hi Magnus,

The same happens in serial mode. Thanks for suggestion with output redirection. I will help as a temporary solution.

Best wishes,
Dawid
by Addiw7
03 Aug 2018, 11:12
Forum: Running Dalton
Topic: Project small basis set on larger one
Replies: 7
Views: 1210

Project small basis set on larger one

Dear Dalton Users, I would like to perform sequentially wavefunction optimization using DFT/CAM-B3LYP-D3/6-31G* and use the result to obtain DFT/CAM-B3LYP-D3/aug-cc-pVDZ density, so I need to project density matrix from smaller into larger basis set. How can I do it? If I simply use **WAVE FUNCTIONS...
by Addiw7
02 Aug 2018, 13:33
Forum: Installing Dalton
Topic: Dalton 2016.0 does not terminate properly with
Replies: 3
Views: 738

Dalton 2016.0 does not terminate properly with

Dear Dalton Users, I have compiled Dalton2016.0. The details are as follows: Compilation information ----------------------- Who compiled | addiw17 Host | ui.plgrid.wcss.wroc.pl System | Linux-3.10.0-693.17.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | OFF MPI | ...
by Addiw7
27 Nov 2017, 21:09
Forum: Running Dalton
Topic: How to read quadratic response double residue output
Replies: 3
Views: 1862

Re: How to read quadratic response double residue output

Dear Professor Ruud, Thank you for answer. I have one concern however. Namely, what should I think of this operator A - <A>? I mean is this the dipole moment along X axis operator minus its average value? So is that true dipole transition moment along X by which I mean <B|u|C> where u is simply dipo...
by Addiw7
24 Nov 2017, 19:19
Forum: Running Dalton
Topic: How to read quadratic response double residue output
Replies: 3
Views: 1862

How to read quadratic response double residue output

Dear All, I just want to make sure that I correctly understand the output from my calculations of double residues in quadratic response function. @ Transition moment <B | A - <A> | C> in a.u. for @ A operator label, symmetry, spin: XDIPLEN 1 0 @ B excited state no., symmetry, spin: 2 1 0 @ C excited...
by Addiw7
19 Oct 2017, 16:52
Forum: Running Dalton
Topic: Dunning b.s. - funny coefficients
Replies: 1
Views: 1400

Dunning b.s. - funny coefficients

Dear Dalton Users, I have a question regarding the contraction coefficients for e.g. aug-cc-pVDZ basis set. If I compare this entry 10 4 0 6665.0000000 0.00069200 -0.00014600 0.00000000 0.00000000 1000.0000000 0.00532900 -0.00115400 0.00000000 0.00000000 228.0000000 0.02707700 -0.00572500 0.00000000...
by Addiw7
19 Apr 2017, 09:23
Forum: Running Dalton
Topic: two photon- DOUBLE RESIDUE
Replies: 13
Views: 11379

Re: two photon- DOUBLE RESIDUE

Thank you. I got what I wanted.
by Addiw7
16 Apr 2017, 14:01
Forum: Running Dalton
Topic: two photon- DOUBLE RESIDUE
Replies: 13
Views: 11379

Re: two photon- DOUBLE RESIDUE

No, professor Ruud, I want to calculate transition moments between excited-states.
by Addiw7
16 Apr 2017, 11:48
Forum: Running Dalton
Topic: two photon- DOUBLE RESIDUE
Replies: 13
Views: 11379

Re: two photon- DOUBLE RESIDUE

Dear All,

Could you point what I am missing in my input so that I get the error at the end of attached output file, please?
DALTON_MOLECULE.out
(92.11 KiB) Downloaded 119 times
by Addiw7
15 Apr 2017, 21:39
Forum: Running Dalton
Topic: Arbitrary DFT functonal with long-range correction
Replies: 2
Views: 1733

Re: Arbitrary DFT functonal with long-range correction

Thank you for letting me know.
by Addiw7
12 Apr 2017, 13:40
Forum: Running Dalton
Topic: Arbitrary DFT functonal with long-range correction
Replies: 2
Views: 1733

Arbitrary DFT functonal with long-range correction

Dear Dalton Users,

Is it possible to add long-range correction for an arbitrary DFT functional in Dalton 2016? For instance I would like to do LC-B1LYP calculations of
two-photon absorption coefficients.

Best wishes,
Dawid Grabarek
by Addiw7
11 Jan 2017, 20:34
Forum: Running Dalton
Topic: MEMGET error in Dalton 2016.0
Replies: 0
Views: 2350

MEMGET error in Dalton 2016.0

Dear All, So far I have been successfully using Dalton 2015. However I needed Dalton compiled with some changes in mxcent.h and qm3.h files so I compiled Dalton 2016.0. Now, the issue I run into is related to memory allocation when running Dalton in parallel (see the attached files and especially th...
by Addiw7
18 Dec 2016, 12:40
Forum: Running Dalton
Topic: PE-DFT calculations with GSPOL
Replies: 2
Views: 1941

Re: PE-DFT calculations with GSPOL

Thank you for making that clear. Yes, if you were so kind I could use that patch, please. Could you also give me a tip on how to install this patch, please?
by Addiw7
18 Dec 2016, 09:51
Forum: Running Dalton
Topic: PE-DFT calculations with GSPOL
Replies: 2
Views: 1941

PE-DFT calculations with GSPOL

Dear All, I want to perform PE-DFT calculations, with external potential that is only point charges, using .GSPOL and without this option for *PEQM. There are two questions I'd like to ask now. 1) If I calculate one-photon absorption (OPA) oscillator strengths both with and without .GSPOL option I g...
by Addiw7
15 Dec 2016, 11:35
Forum: Running Dalton
Topic: Simultaneous calculations of OPA and TPA transition moments.
Replies: 2
Views: 6001

Re: Simultaneous calculations of OPA and TPA transition mome

Dear Prof. Ruud,

I have just noticed that you answered my post. I have not managed to simultaneously calculate OPA and TPA transitions moments.
I attach an exemplary output file.

Best regards,
Dawid