Dalton forum

In order to have more information from the output file and in particular to know orbital contributions to the transitions, you need to add the keyword .PRINT LEVEL under *QUADRA section: *QUADRA .PRINT LEVEL 10 (the number set should be greater than two, the default. I don't know exactly which value...

Hi,
which kind of absorption spectra are you going to calculate, one- or two-photon electronic spectra?

domenico

Strating from matrix elements evaluation,the aim is to calculate an approximate value for nonradiative and radiative transition rate constants and try to connect them to the real photochemical behaviour. I'm aware DFT approach is not the best but I'm not expert about multiconfigurational methods, a ...

For the purpose I adopted the atomic mean-field approximation (AMFI) at B3LYP/cc-pVDZ to get an estimation just for electronic intersystem crossing between the lowest excited states (from S1-S3 to T1). The inclusion of the vibrational part for the rate constant calculation is a more difficult comput...

Hi, I use Dalton for spin-orbit matrix elements calculation between exited states (singlet-triplet states) as: .... **INTEGRALS .MNF-SO (or nothing for ECP calculations) .... *QUADRATIC .DOUBLE RESIDUE .ISPABC 1 0 1 .PROPRT X1MNF-SO (or X1SPNSCA for calculation including ECP) .PROPRT ... .ROOTS Can ...

Hi,
you can the add to .dal file
**WAVE FUNCTIONS
.DFT
B3LYP
*ORBITAL INPUT
.MOSTART
NEWORB
then copy the filename.tar.gz file into your run directory and add the option -f filename.tar.gz to your dalton command.
I hope it works.

best regards
Domenico

Thanks for the clarification

Hi, the time comparison was really not correct, infact it was made between dalton2013 for NODIIS and dalton2015 for DIIS + shift level. So I tried to calculate all with dalton2015, but the NODIIS case now exits with: QC-SCF not implemented/tested for DFT. Anyway the energy calculated with NODIIS (da...

Dear Prof. Jørgen
here it is the output you asked.
best regards
domenico

I checked D4 against C1 geometry, the C1 energy is more stable by only 0.1 kcal/mol. After trying different ways for DIIS convergence, I found a solution from level shift setting (.SHIFT -0.1 ),it saved about two days of calculation in comparison to the QC algorithm (same initial conditions). I just...

The NODIIS output looks very good - it is converging smoothly, and to sensible atomic charges. Did you run out of time or ? The NODIIS calculation,which is converging, is still running. The calculation running with Dalton2015 and DIIS algorithm is not converging.(attached file) About the remarks ma...

I attached the temporary output file (NODIIS).Now I'm trying Dalton2015.
thanks

Dear Dalton users, after 60 DIIS and 60 QC-DFT iterations, my wavefunction didn't converge.It is a palladium-phthalocyanine complex. I rerun the calculation switching off DIIS and the energy is slowly converging. My question is about which parameters (apart increasing the number of iterations) I hav...

Hi Zeljka, about the definition of the TPA cross section in a.u. or GM units you can see for example the paper of Frediani et al. (J. Chem. Phys. 122, 244104 2005). Few years ago I also checked the results of the paper you cited with Dalton2.0. At that time the code didn't printed the sigma value so...

Dear All, The TDDFT output of a quadratic response calculation gives me a lot of messages like this: "*** INFO, negative eigenvalues in reduced matrix. Symmetry 1, triplet GP * SOLUTION vector at frequency -0.04778 a.u. ............................................. Determinant of reduced matrix is -...

Dear All,
for DFT phosphorescence calculations, the use of the .ECPHOSPH keyword is it correct to use also when no pseudopotentials centers are defined? Is it an alternative way to the AMFI approximation for accounting spin-orbit effects?
Kind regards
Domenico

Hi Hugo,
look at this post which, in my case, solved the problem:
http://daltonprogram.org/forum/viewtopic.php?f=9&t=118

Best regards
Domenico

Dear All, I'm interested to calculate spin-orbit matrix elements between excited states with PBE0 and CAM-B3LYP functionals. I usually use the B3LYP which is well documented in some papers employing the Dalton code (e.g J. Chem. Phys. 119, 2003, 11024-34 or Chemical Physics 333 (2007) 157–167). Can ...

Thanks Olav,
now it works.

Domenico

Hi Olav, Thanks for the answer. I simplified a "little" my input, thinking more easy to check the error. I attached the new one, it is a quadratic response calculation. The code was compiled using maxorbs=3000, the default value of 700 gives me what you wrote: "increase maxorbs in symtrafo". The sam...

Dear All, I' m running a single point energy(B3LYP/cc-pVDZ) calculation using the atomic mean-field spin-orbit method. The calculation aborts with: "mpiexec noticed that process rank 0 with PID 14390 on node skan004 exited on signal 11 (Segmentation fault)." I attached input and output files Any hel...

Dear All, after installing the Dalton2013, I needed to increase the maxorbs parameter in the amfi module. I simply re-ran make from the build directory. Is it the correct procedure? Now the calculation stops without any error message at this point: ..... >>> Time used in DIPLEN is 1.10 seconds >>> T...