Search found 170 matches

by kennethruud
07 Jul 2014, 06:24
Forum: Running Dalton
Topic: OPTIMIZATION PROBLEM
Replies: 14
Views: 10882

Re: OPTIMIZATION PROBLEM

Hi! The optimization has completed successfully (as far as I can judge by the energy in the final iteration, you gave a very poor starting geometry that could easily have lead the molecule to dissociate), the problem comes when you then want to do a frequency analysis in the optimized geometry. You ...
by kennethruud
02 Jul 2014, 10:15
Forum: Running Dalton
Topic: two photon- DOUBLE RESIDUE
Replies: 13
Views: 14534

Re: two photon- DOUBLE RESIDUE

Antonio,

This can happen if you have systems with nearly degenerate intermediate states, so that you get divergencies in the response function, not uncommon if you have molecules with some symmetry. It is of course also a way to experimentally boost TPA cross sections.


Best regards,

Kenneth
by kennethruud
01 Jul 2014, 16:05
Forum: Running Dalton
Topic: two photon- DOUBLE RESIDUE
Replies: 13
Views: 14534

Re: two photon- DOUBLE RESIDUE

Dalton will, using the .DOUBLE RESIDUE keyword, only provide you with the excited-state to excited-state transition moments. The evaluation of the TPA cross sections, you will have to do on your own, using this data. In this process, you will also have to select how many excited states you want to i...
by kennethruud
18 Jun 2014, 08:44
Forum: Running Dalton
Topic: Two photon emission
Replies: 1
Views: 3232

Re: Two photon emission

Calculation of two-photon emission is the same as two-photon absorption in terms of the way to calculate it (assuming you want emission to the electronic ground state), but you need to the excited-state optimized geometry. Thus, this can be done in Dalton by a combination of LSDalton for excited-sta...
by kennethruud
20 May 2014, 07:00
Forum: General discussions
Topic: Dalton 2.0
Replies: 4
Views: 7510

Re: Dalton 2.0

Dalton 2.0 is handled manually. I have sent you a PM with information. If you have not received, please let me know.


Best regards,

Kenneth Ruud
by kennethruud
16 May 2014, 12:38
Forum: Running Dalton
Topic: Calculation of static first hyperpolarisability
Replies: 5
Views: 6206

Re: Calculation of static first hyperpolarisability

Please note that you cannot do response calculations using MP2 wave functions. The CC2 model is the closest approximation to the MP2 wave function. Alternatively, you can do finite-field calculations, but this is likely to be inconvenient and costly for the first hyperpolarizability for such a fairl...
by kennethruud
12 May 2014, 13:48
Forum: Running Dalton
Topic: AOTWOINT
Replies: 4
Views: 4578

Re: AOTWOINT

Please check the **NMDDRV section of the Dalton manual (page 219).
by kennethruud
12 May 2014, 11:46
Forum: Running Dalton
Topic: AOTWOINT
Replies: 4
Views: 4578

Re: AOTWOINT

What calculation do you want to do? Dalton does not have analytic Hessians at the coupled cluster level, and thus requesting to RUN PROPERTIES is not compatible with using a coupled-cluster wave function. All calculations of coupled cluster properties are handled by the coupled cluster program itsel...
by kennethruud
15 Apr 2014, 11:50
Forum: Running Dalton
Topic: DIIS failed to converge for QMMM and QC-SCF is not implement
Replies: 3
Views: 5890

Re: DIIS failed to converge for QMMM and QC-SCF is not imple

Well, not sure there is a unique solution, but to avoid the last step, where the calculation crashes because the quadratically-convergent scheme has not been implemented, used .NOQCSCF in the *SCF INPUT module. However, you will still need to play around with getting the DIIS to converge. You can he...
by kennethruud
02 Apr 2014, 15:40
Forum: Running Dalton
Topic: center of mass
Replies: 8
Views: 7719

Re: center of mass

Hans Jørgen Jensen pointed out to me that I was a bit quick on the previous response: - The identification of the symmetry (and thus movement to COM) happens in the initial step of the geometry optimization. - This symmetry information is then inserted and used by the program The final optimized geo...
by kennethruud
02 Apr 2014, 12:29
Forum: Running Dalton
Topic: center of mass
Replies: 8
Views: 7719

Re: center of mass

Yes.

Kenneth
by kennethruud
02 Apr 2014, 12:11
Forum: Running Dalton
Topic: center of mass
Replies: 8
Views: 7719

Re: center of mass

Dalton will always move the molecule to the center of mass in order to detect symmetry. However, if you tell the symmetry yourself (Generators= or NoSymmetry), the molecule will not be moved.


Best regards,

Kenneth
by kennethruud
19 Mar 2014, 23:28
Forum: Bug reports
Topic: OPTIMIZE of MCSCF crashes for > 255 basis functions
Replies: 7
Views: 16901

Re: OPTIMIZE of MCSCF crashes for > 255 basis functions

Hi! I cannot quite recall the limitations, but it could very well be that Dalton cannot calculate geometrical derivatives for MCSCF wave functions when there are more than 255 basis functions. It is for sure such that it is not possible to do such calculations for molecular Hessians. Peter Taylor ma...
by kennethruud
01 Mar 2014, 15:14
Forum: Running Dalton
Topic: Setting threshold for NMR shieldings
Replies: 1
Views: 3541

Re: Setting threshold for NMR shieldings

Using *LINRES .THRESH is correct. The directives under **RESPONSE only become active if you have the .RESPONSE driver under **DALTON INPUT. Nevertheless, there are multiple response solver directives also in the **PROPERTIES section, and we realize this can be a bit confusing. Best regards, Kenneth ...
by kennethruud
13 Feb 2014, 07:38
Forum: Running Dalton
Topic: INFO, negative eigenvalues in reduced matrix
Replies: 1
Views: 4699

Re: INFO, negative eigenvalues in reduced matrix

Dear Domenico, You have a fairly small HOMO-LUMO gap, and you calculate at a rather high frequency, so the fact that you have a negative eigenvalue in the Hessian probably only reflects the fact that you may have passed the first pole (excitation) energy of your molecule for the input frequency prov...
by kennethruud
03 Jan 2014, 08:22
Forum: Running Dalton
Topic: Error with Exit Code 127 while running Opt, Freq, NMR Jobs
Replies: 2
Views: 6325

Re: Error with Exit Code 127 while running Opt, Freq, NMR Jo

Dear Yee Hong, Without the output, it is a little bit difficult to give you an answer which is guaranteed to be correct, but noting that you for the selected basis set will have a large number of basis functions, my assumption, also supported by the error message you receive, is that there are I/O p...
by kennethruud
30 Dec 2013, 20:30
Forum: Feature suggestions
Topic: NBO-6.0
Replies: 2
Views: 9843

Re: NBO-6.0

Dear Ariel, As the NBO-6.0 code is commercial and Dalton is free software (though distributed under a license), we will never include as part of our distribution commercial software that would require us to verify that the users have actually paid for the actual (commercial) source code, and even in...
by kennethruud
22 Dec 2013, 21:46
Forum: Running Dalton
Topic: Can I avoid the following WARNING in TPA calculation?
Replies: 4
Views: 6608

Re: Can I avoid the following WARNING in TPA calculation?

Dear Youzhao, It would appear that the response vectors in this case has converged, but that you are running the calculation in a directory previously used for a similar calculation, and thus the program tries to reuse response vectors. Could you please try to clean your scratch directory and rerun ...
by kennethruud
02 Dec 2013, 05:44
Forum: Running Dalton
Topic: combine functional in DALTON2013
Replies: 6
Views: 7121

Re: combine functional in DALTON2013

Dear Peng Liu, As the output states, this particular functional has not yet been implemented consistently for the calculation of two-photon absorption cross sections, and because of this, the program stops. Please select another functional. Best regards, Kenneth Kenneth Ruud Prorector of Research, U...
by kennethruud
17 Nov 2013, 22:07
Forum: Feature suggestions
Topic: CCSDT calculation for open-shell molecules
Replies: 1
Views: 6766

Re: CCSDT calculation for open-shell molecules

Dalton 2013 has not been extended to open-shell coupled-cluster calculations, and in particular not to the full CCSDT level of theory.