Dalton forum

Dear All, I wanted to recover the damped and regular TPA spectra for LiH as published in https://aip.scitation.org/doi/pdf/10.1063/1.3595280?class=pdf . The results I got however do not make much sense to me. I attach two outputs. The struggle I have is regarding enormous TPA transition moments obta...

Thank you for letting me know.

Thank Magnus. In fact I saw those but I didn't know what they're good for.

Dear All, I have encountered a strange behaviour of one-photon excitation energies and oscillator strengths when using EEF in polarizable embedding. Namely, both PE and PE-EEF calculations yield exactly the same OPA results. The TPA results in contrast differ significantly between two regimes. I ass...

1) does it work with 10 or 5 roots ? 2) does it work for a 64 bit integer build? I'm sorry for not answering for two weeks. 1) No, it does not. 2) In this case, the calculations do not proceed beyond dispersion correction calculations. I attach the DALTON.out file which gives information about erro...

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.

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.

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....

Thank you Magnus! I missed this option in the manual...

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...

Hi,

Yes, it does, thank you.

As the topic says, is FDE available for two-photon absorption intensity?

Thank you for explaining that, Magnus.

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 ...

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 !

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.

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...

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.

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