Dalton forum

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?

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 ...

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

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.

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 ...

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...

Hi again,

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

Best wishes,
DG

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

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...

Hi Magnus,

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

Best wishes,
Dawid

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...

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 | ...

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...

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...

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...

Thank you. I got what I wanted.

No, professor Ruud, I want to calculate transition moments between excited-states.

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?

Thank you for letting me know.

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

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...

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?

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...

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

Thank you for clearing that out.