Search found 22 matches

by quartarolo
13 Apr 2016, 14:10
Forum: Running Dalton
Topic: Quadratic response calculation
Replies: 21
Views: 23683

Re: Quadratic response calculation

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...
by quartarolo
12 Apr 2016, 13:54
Forum: Running Dalton
Topic: Quadratic response calculation
Replies: 21
Views: 23683

Re: Quadratic response calculation

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

domenico
by quartarolo
05 Jul 2015, 21:02
Forum: Feature suggestions
Topic: spin-orbit matrix elements
Replies: 5
Views: 8957

Re: spin-orbit matrix elements

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 ...
by quartarolo
05 Jul 2015, 18:51
Forum: Feature suggestions
Topic: spin-orbit matrix elements
Replies: 5
Views: 8957

Re: spin-orbit matrix elements

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...
by quartarolo
05 Jul 2015, 13:02
Forum: Feature suggestions
Topic: spin-orbit matrix elements
Replies: 5
Views: 8957

spin-orbit matrix elements

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 ...
by quartarolo
04 Jul 2015, 10:17
Forum: Running Dalton
Topic: Can Dalton calculation go on without restart?
Replies: 8
Views: 9657

Re: Can Dalton calculation go on without restart?

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
by quartarolo
13 Jun 2015, 13:59
Forum: Running Dalton
Topic: dft convergence problem
Replies: 14
Views: 16686

Re: dft convergence problem

Thanks for the clarification
by quartarolo
10 Jun 2015, 15:31
Forum: Running Dalton
Topic: dft convergence problem
Replies: 14
Views: 16686

Re: dft convergence problem

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...
by quartarolo
10 Jun 2015, 13:37
Forum: Running Dalton
Topic: dft convergence problem
Replies: 14
Views: 16686

Re: dft convergence problem

Dear Prof. Jørgen
here it is the output you asked.
best regards
domenico
by quartarolo
09 Jun 2015, 11:21
Forum: Running Dalton
Topic: dft convergence problem
Replies: 14
Views: 16686

Re: dft convergence problem

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...
by quartarolo
07 Jun 2015, 12:39
Forum: Running Dalton
Topic: dft convergence problem
Replies: 14
Views: 16686

Re: dft convergence problem

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...
by quartarolo
06 Jun 2015, 12:54
Forum: Running Dalton
Topic: dft convergence problem
Replies: 14
Views: 16686

Re: dft convergence problem

I attached the temporary output file (NODIIS).Now I'm trying Dalton2015.
thanks
by quartarolo
06 Jun 2015, 10:33
Forum: Running Dalton
Topic: dft convergence problem
Replies: 14
Views: 16686

dft convergence problem

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...
by quartarolo
14 Nov 2014, 14:08
Forum: Running Dalton
Topic: Verification of TPA output
Replies: 2
Views: 4075

Re: Verification of TPA output

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...
by quartarolo
12 Feb 2014, 20:59
Forum: Running Dalton
Topic: INFO, negative eigenvalues in reduced matrix
Replies: 1
Views: 4890

INFO, negative eigenvalues in reduced matrix

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 -...
by quartarolo
31 Jan 2014, 14:19
Forum: Running Dalton
Topic: ecphosphorescence
Replies: 0
Views: 4265

ecphosphorescence

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
by quartarolo
28 Jan 2014, 20:39
Forum: Running Dalton
Topic: error I/O MNF.INP in Phosphorescence calculation
Replies: 2
Views: 9710

Re: error I/O MNF.INP in Phosphorescence calculation

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
by quartarolo
24 Jan 2014, 13:30
Forum: Running Dalton
Topic: spin-orbit matrix elements between excited states
Replies: 1
Views: 5057

spin-orbit matrix elements between excited states

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 ...
by quartarolo
22 Jan 2014, 12:42
Forum: Running Dalton
Topic: AMFI calculation segmentation fault
Replies: 4
Views: 6291

Re: AMFI calculation segmentation fault

Thanks Olav,
now it works.

Domenico
by quartarolo
22 Jan 2014, 11:52
Forum: Running Dalton
Topic: AMFI calculation segmentation fault
Replies: 4
Views: 6291

Re: AMFI calculation segmentation fault

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...
by quartarolo
22 Jan 2014, 00:23
Forum: Running Dalton
Topic: AMFI calculation segmentation fault
Replies: 4
Views: 6291

AMFI calculation segmentation fault

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...
by quartarolo
20 Jan 2014, 22:20
Forum: Installing Dalton
Topic: Changing parameters
Replies: 0
Views: 4758

Changing parameters

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...