Search found 78 matches
- 24 Jan 2020, 17:04
- Forum: Running Dalton
- Topic: Running QR for more excited states
- Replies: 1
- Views: 1904
Running QR for more excited states
Dear All, I know the manual says that I cannot restart quadratic response calculations for calculations that require excitation energies, e.g. with .TWO_PHOTON. Nevertheless, maybe there is a way around to do the following. If I have finished QR calculations for let's say 5 excited states I want to ...
- 26 Aug 2019, 14:23
- Forum: Running LSDalton
- Topic: Damped TPA
- Replies: 0
- Views: 9517
Damped TPA
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...
- 21 May 2019, 09:37
- Forum: Running Dalton
- Topic: EEF affects TPA but not OPA
- Replies: 4
- Views: 3850
Re: EEF affects TPA but not OPA
Thank you for letting me know.
- 28 Mar 2019, 13:54
- Forum: Running Dalton
- Topic: EEF affects TPA but not OPA
- Replies: 4
- Views: 3850
Re: EEF affects TPA but not OPA
Thank Magnus. In fact I saw those but I didn't know what they're good for.
- 28 Mar 2019, 11:01
- Forum: Running Dalton
- Topic: EEF affects TPA but not OPA
- Replies: 4
- Views: 3850
EEF affects TPA but not OPA
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...
- 28 Mar 2019, 10:38
- Forum: Running Dalton
- Topic: Response stops for large systems
- Replies: 6
- Views: 6728
Re: Response stops for large systems
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...
- 13 Mar 2019, 09:53
- Forum: Running Dalton
- Topic: Response stops for large systems
- Replies: 6
- Views: 6728
Re: Response stops for large systems
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.
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.
- 12 Mar 2019, 10:50
- Forum: Running Dalton
- Topic: Response stops for large systems
- Replies: 6
- Views: 6728
Re: Response stops for large systems
1) No, it just says that there is 1 note in DALTON.out
2 and 3) I will check that.
- 08 Mar 2019, 18:49
- Forum: Running Dalton
- Topic: Response stops for large systems
- Replies: 6
- Views: 6728
Response stops for large systems
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....
- 21 Feb 2019, 10:42
- Forum: Running Dalton
- Topic: One-photon oscillator strengths with response
- Replies: 3
- Views: 2816
Re: One-photon oscillator strengths with response
Thank you Magnus! I missed this option in the manual...
- 21 Feb 2019, 10:09
- Forum: Running Dalton
- Topic: One-photon oscillator strengths with response
- Replies: 3
- Views: 2816
One-photon oscillator strengths with response
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...
- 20 Feb 2019, 20:46
- Forum: Running Dalton
- Topic: Frozen density embedding and TPA
- Replies: 2
- Views: 2087
Re: Frozen density embedding and TPA
Hi,
Yes, it does, thank you.
Yes, it does, thank you.
- 19 Feb 2019, 20:56
- Forum: Running Dalton
- Topic: Frozen density embedding and TPA
- Replies: 2
- Views: 2087
Frozen density embedding and TPA
As the topic says, is FDE available for two-photon absorption intensity?
- 19 Feb 2019, 20:54
- Forum: Running Dalton
- Topic: CUBE file from PE/TDDFT calculations
- Replies: 2
- Views: 2466
Re: CUBE file from PE/TDDFT calculations
Thank you for explaining that, Magnus.
- 19 Feb 2019, 17:34
- Forum: Running Dalton
- Topic: CUBE file from PE/TDDFT calculations
- Replies: 2
- Views: 2466
CUBE file from PE/TDDFT calculations
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 ...
- 10 Feb 2019, 11:33
- Forum: Running Dalton
- Topic: How to use SIRIFC
- Replies: 6
- Views: 4421
Re: How to use SIRIFC
Certainly, here are my logs.
If I use
If I use
.RUN PROPERTIES
together with .MOSTART SIRIFC
I get this error messageSETORB FATAL ERROR Number of occupied orbitals bigger than total number of orbitals !
- 09 Feb 2019, 18:44
- Forum: Running Dalton
- Topic: How to use SIRIFC
- Replies: 6
- Views: 4421
Re: How to use SIRIFC
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.
- 09 Feb 2019, 18:27
- Forum: Running Dalton
- Topic: How to use SIRIFC
- Replies: 6
- Views: 4421
How to use SIRIFC
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...
- 03 Feb 2019, 17:52
- Forum: Running Dalton
- Topic: Increasing efficiency of SCF
- Replies: 3
- Views: 3145
Re: Increasing efficiency of SCF
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.
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.
- 27 Aug 2018, 15:43
- Forum: Running Dalton
- Topic: DFT single point crashes for large systems
- Replies: 5
- Views: 4475
Re: DFT single point crashes for large systems
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?
By the way, what was the wall time for first iteration and how many processors did you use?
- 15 Aug 2018, 10:33
- Forum: Running Dalton
- Topic: Increasing efficiency of SCF
- Replies: 3
- Views: 3145
Increasing efficiency of SCF
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 ...
- 11 Aug 2018, 12:48
- Forum: Running Dalton
- Topic: Project small basis set on larger one
- Replies: 7
- Views: 5992
Re: Project small basis set on larger one
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
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
- 10 Aug 2018, 16:13
- Forum: Running Dalton
- Topic: Project small basis set on larger one
- Replies: 7
- Views: 5992
Re: Project small basis set on larger one
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.
require for further calculations.
- 10 Aug 2018, 15:55
- Forum: Running Dalton
- Topic: DFT single point crashes for large systems
- Replies: 5
- Views: 4475
Re: DFT single point crashes for large systems
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 ...
- 10 Aug 2018, 11:23
- Forum: Running Dalton
- Topic: DFT single point crashes for large systems
- Replies: 5
- Views: 4475
DFT single point crashes for large systems
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...