Search found 72 matches

by Addiw7
13 Mar 2019, 09:53
Forum: Running Dalton
Topic: Response stops for large systems
Replies: 5
Views: 97

Re: Response stops for large systems

So,

2) the same problem without .PEQM

3) the output with .PRINT 15 does not really tell me much but maybe you can figure it out. I have deleted the Matrix < abs(phi_p) abs(phi_q) >
and Matrix < phi_p^2 phi_q^2 > outputs because they made the output too large.
by Addiw7
12 Mar 2019, 10:50
Forum: Running Dalton
Topic: Response stops for large systems
Replies: 5
Views: 97

Re: Response stops for large systems

hjaaj wrote:
10 Mar 2019, 23:09
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 ...
1) No, it just says that there is 1 note in DALTON.out

2 and 3) I will check that.
by Addiw7
08 Mar 2019, 18:49
Forum: Running Dalton
Topic: Response stops for large systems
Replies: 5
Views: 97

Response stops for large systems

Dear All, I want to do both OPA and TPA transition moment calculations for quite a large systems. Already for a system of 3052 primitive and 2142 contracted basis functions either OPA or TPA calculations fail when first RSPCTL microiteration starts. I get errors like this: Segmentation fault dalton....
by Addiw7
21 Feb 2019, 10:42
Forum: Running Dalton
Topic: One-photon oscillator strengths with response
Replies: 3
Views: 118

Re: One-photon oscillator strengths with response

Thank you Magnus! I missed this option in the manual...
by Addiw7
21 Feb 2019, 10:09
Forum: Running Dalton
Topic: One-photon oscillator strengths with response
Replies: 3
Views: 118

One-photon oscillator strengths with response

Dear All, I am having some hard time with getting OPA transiton moments and/or oscillator strengths using RESPONSE module and polarizable embedding. I attach my log file. These are just exemplary calculations. I get my excitation energies but I can see neither transition moments nor oscillator stren...
by Addiw7
20 Feb 2019, 20:46
Forum: Running Dalton
Topic: Frozen density embedding and TPA
Replies: 2
Views: 83

Re: Frozen density embedding and TPA

Hi,

Yes, it does, thank you.
by Addiw7
19 Feb 2019, 20:56
Forum: Running Dalton
Topic: Frozen density embedding and TPA
Replies: 2
Views: 83

Frozen density embedding and TPA

As the topic says, is FDE available for two-photon absorption intensity?
by Addiw7
19 Feb 2019, 20:54
Forum: Running Dalton
Topic: CUBE file from PE/TDDFT calculations
Replies: 2
Views: 71

Re: CUBE file from PE/TDDFT calculations

Thank you for explaining that, Magnus.
by Addiw7
19 Feb 2019, 17:34
Forum: Running Dalton
Topic: CUBE file from PE/TDDFT calculations
Replies: 2
Views: 71

CUBE file from PE/TDDFT calculations

I perform PE/TDDFT calculations of OPA and TPA process. I am wondering that the CUBE file actually contains. Manual says that option .CUBE is to "create cube file for the core molecular system containing the electrostatic poten-tial due to the final converged polarizable embedding potential. " Very ...
by Addiw7
10 Feb 2019, 11:33
Forum: Running Dalton
Topic: How to use SIRIFC
Replies: 6
Views: 204

Re: How to use SIRIFC

Certainly, here are my logs.

If I use .RUN PROPERTIES together with .MOSTART SIRIFC I get this error message

SETORB FATAL ERROR Number of occupied orbitals bigger than total number of orbitals !
by Addiw7
09 Feb 2019, 18:44
Forum: Running Dalton
Topic: How to use SIRIFC
Replies: 6
Views: 204

Re: How to use SIRIFC

Replace SIRIFC with NEWORB , I tried that but then I need SIRIUS.RST instead of SIRIFC file and still the same issue appears unless I do .RUN PROPERTIES . In the latter case, I need only one iteration for SCF to converge but SIRIUS still needs to be called. I will give a try to your last suggestion.
by Addiw7
09 Feb 2019, 18:27
Forum: Running Dalton
Topic: How to use SIRIFC
Replies: 6
Views: 204

How to use SIRIFC

Dear Dalton Users, I would like to perform one-photon absorption energies and oscillator strength but with the DSCF and properties calculations separately. If I do DSCF and properties together in one input (see attached file), I get the exc. energy and osc. strength of 3.875 eV and 0.774 for the fir...
by Addiw7
03 Feb 2019, 17:52
Forum: Running Dalton
Topic: Increasing efficiency of SCF
Replies: 3
Views: 586

Re: Increasing efficiency of SCF

Since Dalton 2018 was released, are there any new functionalities for more efficient SCF?
I read release notes so I see .FCKTRA for new transformation of two-electron integrals but I run tests and it
does not decrease computational time.
by Addiw7
27 Aug 2018, 15:43
Forum: Running Dalton
Topic: DFT single point crashes for large systems
Replies: 5
Views: 1103

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: 3
Views: 586

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: 1543

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: 1543

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: 1103

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: 1103

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: 926

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: 1543

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: 1543

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: 926

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: 1543

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: 926

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 | ...