Search found 160 matches

by kennethruud
25 Jul 2019, 07:21
Forum: Running Dalton
Topic: Dimensioning or labelling error (ESR calc)
Replies: 7
Views: 2655

Re: Dimensioning or labelling error (ESR calc)

Oops, apparently I can't see the forest for all the trees.

Ok, so it requires that I check whether I still know how to compile the program ;-)......

Kenneth
by kennethruud
24 Jul 2019, 09:34
Forum: Running Dalton
Topic: Dimensioning or labelling error (ESR calc)
Replies: 7
Views: 2655

Re: Dimensioning or labelling error (ESR calc)

Hi, Pete! Do you need the hyperfine coupling tensors, or do you only want the nitrogen hyperfine coupling? If the latter, you can check out the keyword .ATOMS in the *ESR section (Chapter 30.1.12) to only select the nitrogen atom (and place it first in your molecular input). I am puzzled by the labe...
by kennethruud
23 Jul 2019, 12:14
Forum: Running Dalton
Topic: ZMAT and Symmetry
Replies: 13
Views: 4042

Re: ZMAT and Symmetry

Hi! I am a little bit uncertain what your actual question is, but in general Dalton provides little support for the use of Z-matrices, and they are mainly provided for those that really do not want to work with Cartesian coordinates. The internal handling of symmetry in Dalton is all based on simple...
by kennethruud
18 Apr 2019, 08:19
Forum: Running Dalton
Topic: Determining the Effective geometry for vibrational effects
Replies: 5
Views: 1299

Re: Determining the Effective geometry for vibrational effects

There is an "Estimated effective geometry" printed in the output file (admittedly somewhat hidden as it comes before the final vibrational analysis). Are you saying this estimated effective geometry is identical to your starting geometry? Because otherwise I would say it seems the calculation has co...
by kennethruud
16 Apr 2019, 10:11
Forum: Running Dalton
Topic: Determining the Effective geometry for vibrational effects
Replies: 5
Views: 1299

Re: Determining the Effective geometry for vibrational effects

Could you perhaps also post your output file?

Kenneth
by kennethruud
11 Mar 2019, 09:41
Forum: Running Dalton
Topic: CC3/aug-cc-pVTZ linear response segfaults
Replies: 18
Views: 4011

Re: CC3/aug-cc-pVTZ linear response segfaults

This error is often a symptom of too little memory in the calculation or on the compute cluster. Try increase the memory for the calculation.


Best regards,

Kenneth
by kennethruud
30 Dec 2018, 13:38
Forum: Running Dalton
Topic: Phosphorescence calculation: symmetry problems for C1 molecule
Replies: 8
Views: 2570

Re: Phosphorescence calculation: symmetry problems for C1 molecule

Use NoSymmetry on the line of the input where you give the number of Atomtypes, see Section 27.1 of the Dalton 2018 manual.


Kenneth
by kennethruud
30 Dec 2018, 12:43
Forum: Running Dalton
Topic: Phosphorescence calculation: symmetry problems for C1 molecule
Replies: 8
Views: 2570

Re: Phosphorescence calculation: symmetry problems for C1 molecule

Could you please provide the output file? And please note that once you introduce symmetry, you need to make sure you include roots (excited states) in the relevant irreps (one number for each irrep on the line following .ROOTS).
by kennethruud
30 Dec 2018, 10:03
Forum: Running Dalton
Topic: Phosphorescence calculation: symmetry problems for C1 molecule
Replies: 8
Views: 2570

Re: Phosphorescence calculation: symmetry problems for C1 molecule

The program will calculate the necessary one-electron integrals on its own, so you can remove the keyword .SPIN-ORBIT under **INTEGRALS.

Best regards,

Kenneth
by kennethruud
29 Dec 2018, 19:22
Forum: Running Dalton
Topic: Phosphorescence calculation: symmetry problems for C1 molecule
Replies: 8
Views: 2570

Re: Phosphorescence calculation: symmetry problems for C1 molecule

Hi! You also need to specify the number of excited states you want to consider using the keyword .ROOTS, and this is probably which is the reason for the failure of your calculation. I note you use the .SPIN-ORBIT keyword. This will calculate both one- and two-electron spin-orbit integrals. With alm...
by kennethruud
20 Nov 2018, 22:46
Forum: Running Dalton
Topic: Only PCM CH2CL2 fails
Replies: 20
Views: 4276

Re: Only PCM CH2CL2 fails

Dear Terri, I note you use a sphere on each individual atom. This is in general not recommended and may lead to the errors you observe for larger molecules. I would recommend only using a sphere on the heavy (that is, carbon) atoms, using a radius of 2.28 Å (in order to get this, you should also set...
by kennethruud
01 Nov 2018, 17:40
Forum: Running Dalton
Topic: Trying to calculate optical rotation
Replies: 5
Views: 3053

Re: Trying to calculate optical rotation

The optical rotation reported is the specific optical rotation, which is given in degrees/(dm g/cm^3).


Kenneth
by kennethruud
15 Oct 2018, 14:24
Forum: Running Dalton
Topic: Error calculating polarizability for hydrogen α (i ω) exit code 139
Replies: 10
Views: 3233

Re: Error calculating polarizability for hydrogen α (i ω) exit code 139

The reason for the crash is no doubt that your trying to calculate an open-shell system. However, this also suggests that the calculations you have done for oxygen and carbon are probably been calculated as closed-shell system, thus not representative of the atoms you want to study. Dalton has limit...
by kennethruud
04 Aug 2018, 16:22
Forum: Running Dalton
Topic: Project small basis set on larger one
Replies: 7
Views: 3193

Re: Project small basis set on larger one

That functionality is, as Hans Jørgen points out, currently not available. It is not clear how much of a computational saving you would get from this. If you struggle with convergence with the larger (and possibly diffuse) basis sets, it could be just as efficient to try to first optimize the +2 cat...
by kennethruud
30 Jul 2018, 09:59
Forum: Running Dalton
Topic: A term Magnetic Circular Dichroism
Replies: 1
Views: 1162

Re: A term Magnetic Circular Dichroism

Unfortunately not. We have not implemented a way to calculate the A term of MCD using a more traditional response theory approach. To the best of my knowledge, ADF can do this using a more conventional response theory approach at the DFT level of theory, and ORCA using its MRCI module. Best regards,...
by kennethruud
17 Mar 2018, 14:20
Forum: Running Dalton
Topic: Phosphorescent emission of Pt complex
Replies: 3
Views: 2258

Re: Phosphorescent emission of Pt complex

Increase .ROOTS to the number of excited states you want to calculate.


Kenneth
by kennethruud
17 Mar 2018, 14:19
Forum: Running Dalton
Topic: How to calculate phosphorescence
Replies: 1
Views: 1772

Re: How to calculate phosphorescence

Increase .ROOTS to the number of excited states you want to calculate. The three components printed correspond to the three components of the electric dipole operator. Normally, you would be interested in the isotropic average of these components, and this is also printed in the output. Best regards...
by kennethruud
27 Nov 2017, 21:20
Forum: Running Dalton
Topic: How to read quadratic response double residue output
Replies: 3
Views: 2979

Re: How to read quadratic response double residue output

A-<A> means the operator minus the value of the operator averaged over the ground-state electron density (<0|A|0>). If the two states B and C are equal, this means that what you would get from the double residue would be the excited-state value of A minus that of the ground-state value. As the state...
by kennethruud
27 Nov 2017, 07:15
Forum: Running Dalton
Topic: How to read quadratic response double residue output
Replies: 3
Views: 2979

Re: How to read quadratic response double residue output

Hi!

To me, your suggested procedure seems to be the right one.


Best regards,

Kenneth
by kennethruud
27 Nov 2017, 07:14
Forum: Running Dalton
Topic: MCSCF Electronic g-tensor calculation
Replies: 2
Views: 2565

Re: MCSCF Electronic g-tensor calculation

You have not requested the calculation of two-electron spin-orbit integrals as far as I can see. In the *dal inout file, add a section

**INTEGRALS
.SPIN-ORBIT

and I think/hope it should work.


Best regards,

Kenneth
by kennethruud
13 Nov 2017, 22:52
Forum: Running Dalton
Topic: Three-photon circular dichroism
Replies: 2
Views: 2573

Re: Three-photon circular dichroism

Hi! Thanks for your interest in 3PCD. In the regular Dalton release, there are no keywords to automatically provide you with the observable quantity, and you would instead have to generate the observable by combining the right components of the various cubic response functions. We are soon (I hope) ...
by kennethruud
08 Aug 2017, 04:48
Forum: Running Dalton
Topic: Static and dynamic hyperpolarizabilities by CCSD(T)
Replies: 5
Views: 6049

Re: Static and dynamic hyperpolarizabilities by CCSD(T)

Dear Dalton Experts, Is it possible to calculate higher rank values, i.e. dipole-dipole-quadrupole beta? Not being an expert on the CC code, but from what I can see in the manual, this should be possible, as the dispersion coefficients seems to be defined in terms of arbitrary operators. Kenneth
by kennethruud
06 Aug 2017, 14:51
Forum: Running Dalton
Topic: Frequency-Dependent Polarizability
Replies: 1
Views: 2114

Re: Frequency-Dependent Polarizability

Hi! I somewhat belated answer, but hopefully nevertheless of some use. By default, Dalton will calculate the polarizability for lowest state of the given spin and spatial symmetry. For molecules with high symmetry, and using MCSCF wave functions to change spin symmetry, quite a few states can determ...
by kennethruud
03 Aug 2017, 13:06
Forum: Running Dalton
Topic: 2NDORD Geometry optimization error:
Replies: 8
Views: 4974

Re: 2NDORD Geometry optimization error:

Hi! I guess the previous example only involved a vibrational analysis only in the final step. The easy way out of this would be to remove the keyword ".2NDORD" under *OPTIMIZE. The default optimization scheme is a first-order scheme, and this will then be used. I note your cavity have many warnings,...
by kennethruud
30 Jun 2017, 13:44
Forum: Running Dalton
Topic: Negative polarizability for H2 at larger r ( freq. dependent )
Replies: 2
Views: 2907

Re: Negative polarizability for H2 at larger r ( freq. dependent )

Dear Ankit, I believe this is a correct result and a consequence of the fact that the lowest excited state in the totally symmetric irrep becomes lower as you stretch the bond. The polarizability will change sign once you pass the lowest excited state of a given symmetry, as shown for instance by No...