Search found 44 matches

by Zeljka.San
07 Jun 2016, 20:14
Forum: Running Dalton
Topic: problem running 64-bit integer Dalton2016
Replies: 6
Views: 10714

Re: problem running 64-bit integer Dalton2016

Dear prof. Taylor, thank you for your post. We actually have a significant computer resources we could use (if we manage to get this int64 version working), and we are aware of theoretical background of DFT. Metal atoms in structure prevent us from using Lsdalton, and cause dens states, hence the ne...
by Zeljka.San
01 Jun 2016, 14:30
Forum: Running Dalton
Topic: problem running 64-bit integer Dalton2016
Replies: 6
Views: 10714

problem running 64-bit integer Dalton2016

Dear all! I tried to use Dalton installation compiled against mvapich and OpenBLAS with 32-bit wide Fortan integers to calculate QR-DFT (.Two-photon) on a system that had more than 2000 basis functions. System also had metal atoms so LSDalton was not an option. Work memory was set to 16 GB per proce...
by Zeljka.San
24 Feb 2016, 13:21
Forum: Running Dalton
Topic: PEQM polarazibility parameters for DNA
Replies: 3
Views: 3041

Re: PEQM polarazibility parameters for DNA

Dear Magnus, thank you very much for your fast answer. We would appreciate very much if you could supply us with additional information how to calculate multipoles and polarizabilities using a property distribution scheme such as LoProp. This has been mentioned in your article Molecular properties t...
by Zeljka.San
24 Feb 2016, 10:27
Forum: Running Dalton
Topic: PEQM polarazibility parameters for DNA
Replies: 3
Views: 3041

PEQM polarazibility parameters for DNA

Dear all, I am new to using PEQM, and I am trying to make potential.inp file. Does someone here have experience with using DNA as surrounding molecule? I could use some help, because my surrounding molecule is DNA (just a few basis pairs) and I was wondering is there some library I can use to get th...
by Zeljka.San
22 Jan 2016, 10:56
Forum: Running Dalton
Topic: Damping of TPA cross section
Replies: 0
Views: 5782

Damping of TPA cross section

Dear all, I have two questions regarding TPA calculations in DALTON: (1) I would like to calculate damped TPA. In DALTON manual I have found option: *ABSORP .DAMPING READ (LUCMD,*),ABS_DAMP Select the broadening (damping) parameter γ. But, I can not find its reference. Is this parameter actually Lor...
by Zeljka.San
07 Jan 2016, 09:06
Forum: Running Dalton
Topic: Is there any new implementation of TPA in Dalton?
Replies: 0
Views: 5508

Is there any new implementation of TPA in Dalton?

Hi, we would like to know if there is any new implementation of calculation of analytical TPA in DALTON based on the complex and resonant convergent code? We would like to know when the last implementation has been made? Please let us know as soon as possible. Thank you very much and we wish you all...
by Zeljka.San
12 Mar 2015, 16:15
Forum: Running Dalton
Topic: Dimension of reduced space
Replies: 4
Views: 4284

Re: Dimension of reduced space

Dear Hans Jorgen, output is to big for attachment, so I have upload it on dropbox, and link is here: https://www.dropbox.com/s/8y4uc8afnjzsvow/DALTON.OUT?dl=0 You'll notice that the output is a bit different from the standard one. We added comments so we could follow which part of dalton code calcul...
by Zeljka.San
12 Mar 2015, 09:58
Forum: Running Dalton
Topic: Dimension of reduced space
Replies: 4
Views: 4284

Re: Dimension of reduced space

Dear Joanna, thank you very much for your kind reply. I now understand how to evaluate reduced space. I have this output error, which I can overcome using different combination of MAXRM, MAX IT, but I cannot predict when it will happen. We have looked in dalton code, but we cannot understand which p...
by Zeljka.San
11 Mar 2015, 16:09
Forum: Running Dalton
Topic: Dimension of reduced space
Replies: 4
Views: 4284

Dimension of reduced space

Dear all,
do you have the way to estimate dimension of reduced space dependent on number of frequencies/excitations, number of iteration....
Thanks,
Zeljka
by Zeljka.San
09 Mar 2015, 15:32
Forum: Running Dalton
Topic: dalton excited states energies different form lsdalton
Replies: 1
Views: 2532

Re: dalton excited states energies different form lsdalton

Dear all,
this problem was consequence of input error.
.THCLR
6
is wrong, it should be
.THCLR
1D-6
by Zeljka.San
09 Mar 2015, 14:59
Forum: Running Dalton
Topic: LSDALTON vs. DALTON for transition dipole moments and TPA's
Replies: 1
Views: 2869

LSDALTON vs. DALTON for transition dipole moments and TPA's

Dear all, we have serious difficulties comparing results for transition dipole moments and TPA's a) between LSDALTON (different runs) b) between DALTON corrected by us that within the same run ground to excited and excited to excited transition dipole moments are calculated. Comparing to LS DALTON i...
by Zeljka.San
03 Mar 2015, 11:34
Forum: Running Dalton
Topic: dalton excited states energies different form lsdalton
Replies: 1
Views: 2532

dalton excited states energies different form lsdalton

Dear all, thank you for sending us link to LSDALTON and dalton2015. Since we have tried for longer period of time to implement SOS in order to use damping for calcaulations of tpa, LSDALTON is very helpful for us. Unfortunatelly as we are interested in metal hybrid systems we need ecp for Ag, which ...
by Zeljka.San
05 Feb 2015, 10:49
Forum: Running Dalton
Topic: Calculating Full Dipole Moment Matrix
Replies: 6
Views: 6847

Re: Calculating Full Dipole Moment Matrix

Dear Lan, I have tried restarting the way you describe, but signs change. I have done .LINEAR first, then two quadratic response calculation using same output from .LINEAR and same input information for .QUADRATIC, and I get different sign. I use following input to restart calcalations. **DALTON INP...
by Zeljka.San
03 Feb 2015, 12:57
Forum: Running Dalton
Topic: Calculating Full Dipole Moment Matrix
Replies: 6
Views: 6847

Re: Calculating Full Dipole Moment Matrix

Dear Hans Jørgen, did you have time to implement printing of all transition dipole moments (from GS to EX, and EX to EX) while using EXCITA and DOUBLE RESPONSE in single run? Because, I use this input and get error. If you have done this implementation, could you help me with right input? **DALTON I...
by Zeljka.San
29 Jan 2015, 14:12
Forum: Running Dalton
Topic: Transition dipol moment between excited states-problem
Replies: 5
Views: 6782

Re: Transition dipol moment between excited states-problem

Dear Lyzhao, Thank you for your reply. 1. I did try different number of states and I get different values for S_of. Also for two calculations for 10 states with the same input I get different results (because of the change in sign of elements of transition amplitude tensor). We appreciate your help ...
by Zeljka.San
12 Jan 2015, 12:03
Forum: Running Dalton
Topic: Transition dipol moment between excited states-problem
Replies: 5
Views: 6782

Re: Transition dipol moment between excited states-problem

Dear Radovan and Lyzhao, thank you for your reply. I have to use transition dipole moments in SOS formula (in attachment), for which I need to do dot product of transition dipole moments between GS and excited states, and between excited states. But as sign of components changes randomly, I get diff...
by Zeljka.San
08 Jan 2015, 10:10
Forum: Running Dalton
Topic: Transition dipol moment between excited states-problem
Replies: 5
Views: 6782

Transition dipol moment between excited states-problem

Dear all, First, all the best in the New Year. We would appreciate if you could explain the results we obtain for transition dipole moments between excited states for H20. We obtain different signs of several transition dipole moments between calculations for 10 and 20 excited states (enclosed are i...
by Zeljka.San
18 Nov 2014, 13:10
Forum: Running Dalton
Topic: Verification of TPA output
Replies: 2
Views: 3365

Re: Verification of TPA output

Domenico,
thanks a lot. I also managed to reproduce same numbers.
Sigma value from paper Chem Phys Lett, 374, 5, 446–452, i actually D value from output of Dalton2013.4. multiplied by a factor of 30.
Best regards,
Zeljka
by Zeljka.San
12 Nov 2014, 16:36
Forum: Running Dalton
Topic: Verification of TPA output
Replies: 2
Views: 3365

Verification of TPA output

Dear all, I am testing my calculations of TPA on H20 using B3LYP functional and d-aug-cc-pVTZ AO according to paper: Sałek, Vahtras, Guo, Luo, Helgaker, Ågren, Chemical Physics Letters, 374, 5, 2003, 446–452. I obtain transition energies in agreement with those in Table 1 for B3LYP. However, I do no...
by Zeljka.San
07 Nov 2014, 16:58
Forum: Running Dalton
Topic: *** WARNING : REQUESTED 20 SOLUTION VECTORS NOT CONVERGED
Replies: 1
Views: 2606

*** WARNING : REQUESTED 20 SOLUTION VECTORS NOT CONVERGED

Dear all, During Quadratic Response single residue calculation, I get following warnings: *** MICROITERATIONS STOPPED BEFORE CONVERGENCE BECAUSE MAXIMUM DIMENSION OF REDUCED SPACE 600 EXCEEDED. *** WARNING : REQUESTED 20 SOLUTION VECTORS NOT CONVERGED Calculation proceeds to the end, but I would lik...
by Zeljka.San
24 Oct 2014, 14:12
Forum: Running Dalton
Topic: Orbital analysis in TPA
Replies: 16
Views: 11300

Re: Orbital analysis in TPA

Dear all,
thank you, you have been most helpful and patient!
Best,
Zeljka
by Zeljka.San
24 Oct 2014, 10:43
Forum: Running Dalton
Topic: Orbital analysis in TPA
Replies: 16
Views: 11300

Re: Orbital analysis in TPA

Sure, output is in attachment. Thanks for all the help!
Best,
Zeljka
by Zeljka.San
24 Oct 2014, 10:25
Forum: Running Dalton
Topic: Orbital analysis in TPA
Replies: 16
Views: 11300

Re: Orbital analysis in TPA

Hi, just to check that we speak about the same part of output, I paste here what I have above FINAL RESULTS FROM TWO-PHOTON CALCULATION : I don't see any orbital information here. Second order moment in a.u. for A operator label, symmetry, spin: XDIPLEN 1 0 B operator label, symmetry, spin: XDIPLEN ...
by Zeljka.San
24 Oct 2014, 09:53
Forum: Running Dalton
Topic: Orbital analysis in TPA
Replies: 16
Views: 11300

Re: Orbital analysis in TPA

Thank you for your help. I have done calculations with PRINT 5 level of printing, and I get: Sym No Energy Polarization Df Dg D sigma R --------------------------------------------------------------------------------- 1 1 2.67 Linear 0.560E+01 0.230E+01 0.204E+02 0.106E+00 0.13 1 1 2.67 Circular 0.5...
by Zeljka.San
20 Oct 2014, 14:35
Forum: Running Dalton
Topic: Orbital analysis in TPA
Replies: 16
Views: 11300

Re: Orbital analysis in TPA

Thank you for your email. I have read carefully this articles, and I know what is TPA. I have not specified clearly which information I need. In order to characterize the transitions contributing to TPA I need assignment which excitations among which orbitals are responsible for NLO transition. In o...