## Search found 31 matches

- 23 Oct 2019, 16:10
- Forum: Running Dalton
- Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
- Replies:
**4** - Views:
**8366**

### Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

I mean this final energy: @ Final DFT energy: -2824.469146640524 and these final HOMO-LUMO energies: E(LUMO) : -0.13437205 au (symmetry 1) - E(HOMO) : -0.14494639 au (symmetry 1) ------------------------------------------ gap : 0.01057434 au Note that the HOMO and LUMO orbital energies are very clo...

- 23 Oct 2019, 15:05
- Forum: Running Dalton
- Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
- Replies:
**4** - Views:
**8366**

### Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Your spin-orbit coupling constants are garbage, because your calculation is triplet unstable (complex eigenvalues in the calculation of lowest triplet excitation). The differences between the two calculations are caused by numerical noise because of the non-convergence. Either your DFT iterations d...

- 22 Oct 2019, 09:05
- Forum: Running Dalton
- Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
- Replies:
**4** - Views:
**8366**

### RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

WIsh you have a good day everyone. I am trying to calculate for the spin-orbit coupling constant, but I have got a problem. Eventhough the calculation finished without any error, but the result of SOC value between 2 times of calculation is different between each other. Firstly, I checked the input ...

- 15 Oct 2019, 12:20
- Forum: Running Dalton
- Topic: ERROR: open-shell DFT quadratic response not implemented for parallel calculations.
- Replies:
**4** - Views:
**5917**

- 15 Oct 2019, 12:20
- Forum: Running Dalton
- Topic: ERROR: open-shell DFT quadratic response not implemented for parallel calculations.
- Replies:
**4** - Views:
**5917**

- 15 Oct 2019, 02:19
- Forum: Running Dalton
- Topic: ERROR: open-shell DFT quadratic response not implemented for parallel calculations.
- Replies:
**4** - Views:
**5917**

### ERROR: open-shell DFT quadratic response not implemented for parallel calculations.

Wish you have a good day, everyone. I am trying to calculate the spin-orbit coupling constant by using quadratic double residue response and AMFI method. After running, it showed the errors: -- ERROR: open-shell DFT quadratic response not implemented for parallel calculations. --- SEVERE ERROR, PROG...

- 15 Oct 2019, 02:10
- Forum: Running Dalton
- Topic: Symmetry problem
- Replies:
**6** - Views:
**9137**

### Re: Symmetry problem

Your output shows that there are lot of complex eigenvalues both in the calculation of the singlet excitation vector+energy and of the triplet one. This means that your reference state calculation is not OK and therefore you cannot trust any of the results. I think the DIIS converged to a stationar...

- 12 Oct 2019, 15:27
- Forum: Running Dalton
- Topic: Symmetry problem
- Replies:
**6** - Views:
**9137**

### Re: Symmetry problem

You should always check the output of your calculations. In your geometry optimization, you asked for vibrational frequencies, which can be used to make sure that you have indeed reached a minimum. In your case, you have one imaginary frequency (search for "imaginary frequencies" in your output fro...

- 12 Oct 2019, 13:49
- Forum: Running Dalton
- Topic: Symmetry problem
- Replies:
**6** - Views:
**9137**

### Re: Symmetry problem

You're using automatic symmetry detection in both cases because the "Nosymmetry" keyword in your input is placed in one of the comment lines. It has to be in the next line together with the "Atomtypes" keyword etc., i.e. Atomtypes=5 Angstrom Nosymmetry However, in this case it doesn't matter becaus...

- 12 Oct 2019, 05:49
- Forum: Running Dalton
- Topic: Symmetry problem
- Replies:
**6** - Views:
**9137**

### Symmetry problem

Good day everyone. I am having a question, and please help me to point out which is right. I attached two output file of spin-orbit coupling constant calculation below. I tried with nosymmetry and automatic symmetry detection in atomic mean-field approximation method (AMFI method). The results of SO...

- 08 Oct 2019, 11:59
- Forum: Running Dalton
- Topic: Error in quadratic spin-orbit coupling constant calculation
- Replies:
**2** - Views:
**3092**

### Re: Error in quadratic spin-orbit coupling constant calculation

edit the file .../DALTON/amfi/symtra.F . Near the top of the file you find the following two lines: parameter(maxorbs=700) parameter(maxcent=80) Increase these two parameters so they are sufficient for your calculations and rebuild dalton. Thank you so much, Dr. Hans. I am trying it now. Wish you h...

- 08 Oct 2019, 09:31
- Forum: Running Dalton
- Topic: Error in quadratic spin-orbit coupling constant calculation
- Replies:
**2** - Views:
**3092**

### Error in quadratic spin-orbit coupling constant calculation

Hi, everyone, I am trying to calculate the spin-orbit coupling constant value for some molecules with the atomic mean-field approximation method. However, for these 2 molecules, the output occurred some errors. Could you please help me to understand about these errors and how to fix them? First outp...

- 08 Oct 2019, 06:08
- Forum: Running Dalton
- Topic: Difference between properties value
- Replies:
**13** - Views:
**22896**

### Re: Difference between properties value

a comment: I used .SPNORX, only the x-component of the spin-orbit coupling, instead of .SPIN-ORBIT, because in my test case only the x-component gives a non-zero contribution between symmetries 1 and 3. Dear Dr. Hans Jorgen. I am trying to calculate the SOC value for another molecule with the atomi...

- 08 Oct 2019, 02:43
- Forum: Running Dalton
- Topic: Difference between properties value
- Replies:
**13** - Views:
**22896**

### Re: Difference between properties value

The three values of -0.064666 are NOT the spin-orbit coupling. The value is the difference between the triplet and singlet excitation energies, and that difference enters the quadratic response formula for the transition moment - see the theory. That difference is of course the same for x, y, and z...

- 06 Oct 2019, 09:39
- Forum: Running Dalton
- Topic: Please help me how to write the input file(.dal)
- Replies:
**4** - Views:
**9501**

### Re: Please help me how to write the input file(.dal)

Thank you very much for your rely. There is another question. Actually I want to calculate <S1|Hso|T1>. 1. In your dal file, how can I specify the S1 and T1? 2. Can I use .DFT in the case of (Quadradic Response) QR calculation without .MCSCF calculation? May I ask you about this calculation? I trie...

- 05 Oct 2019, 03:47
- Forum: Running Dalton
- Topic: Difference between properties value
- Replies:
**13** - Views:
**22896**

- 05 Oct 2019, 03:47
- Forum: Running Dalton
- Topic: Difference between properties value
- Replies:
**13** - Views:
**22896**

- 05 Oct 2019, 03:46
- Forum: Running Dalton
- Topic: Difference between properties value
- Replies:
**13** - Views:
**22896**

### Re: Difference between properties value

The value looks like this: QRTRVE -- linear response calculation for symmetry 1 QRTRVE -- operator label : X SPNORB QRTRVE -- frequencies : -0.064666 -- QRTRVE -- linear response calculation for symmetry 1 QRTRVE -- operator label : Y SPNORB QRTRVE -- frequencies : -0.064666 -- QRTRVE -- linear resp...

- 05 Oct 2019, 03:42
- Forum: Running Dalton
- Topic: Difference between properties value
- Replies:
**13** - Views:
**22896**

### Re: Difference between properties value

a comment: I used .SPNORX, only the x-component of the spin-orbit coupling, instead of .SPIN-ORBIT, because in my test case only the x-component gives a non-zero contribution between symmetries 1 and 3. Hi, Dr. Hans Jogen. Thank you for your comment, in my case, from the paper, it gave three compon...

- 04 Oct 2019, 12:45
- Forum: Running Dalton
- Topic: Difference between properties value
- Replies:
**13** - Views:
**22896**

### Re: Difference between properties value

I do not think double residue with spin-orbit has been tested/used by any of the authors of that part. Anyway, I tried, and with the following input for a test case: **RESPONSE .TRPFLG *QUADRATIC .DOUBLE .SPNORX .ISPABC 1 0 1 .ROOTS 1 0 1 0 **END OF DALTON INPUT DALTON delivered in the output the t...

- 04 Oct 2019, 06:17
- Forum: Running Dalton
- Topic: Difference between properties value
- Replies:
**13** - Views:
**22896**

### Re: Difference between properties value

I am not quite sure what you mean. Anyway, ".SPIN-ORB" kyword for linear response will include both 1-electron and 2-electron spin-orbit. The "X1SPNORB" is the label for the 1-electron spin-orbit x-component and if you specify that as a property operator, then that specification will only include t...

- 03 Oct 2019, 13:48
- Forum: Running Dalton
- Topic: Difference between properties value
- Replies:
**13** - Views:
**22896**

### Re: Difference between properties value

I am not quite sure what you mean. Anyway, ".SPIN-ORB" kyword for linear response will include both 1-electron and 2-electron spin-orbit. The "X1SPNORB" is the label for the 1-electron spin-orbit x-component and if you specify that as a property operator, then that specification will only include t...

- 03 Oct 2019, 09:58
- Forum: Running Dalton
- Topic: Difference between properties value
- Replies:
**13** - Views:
**22896**

### Difference between properties value

Good day everyone, I am having a difficult thing to understand about the properties in RESPONSE part. I am trying to calculate spin-orbit coupling (SOC) constants for my molecules and am wondering that if I do not figure out the property: X1SPNORB in the RESPONSE part, so dalton will calculate the S...

- 29 Sep 2019, 14:01
- Forum: Running Dalton
- Topic: Calculation of spin orbit coupling constant
- Replies:
**12** - Views:
**40603**

### Re: Calculation of spin orbit coupling constant

Based on the warnings in the output file: Min HX interatomic separation is 0.2935 Angstrom ( 0.5547 Bohr) Min YX interatomic separation is 0.4151 Angstrom ( 0.7843 Bohr) @ WARNING: Number of short HX and YX bond lengths: 2 11 I'm guessing you do not want to use symmetry generators in your input whi...

- 28 Sep 2019, 08:43
- Forum: Running Dalton
- Topic: Calculation of spin orbit coupling constant
- Replies:
**12** - Views:
**40603**

### Re: Calculation of spin orbit coupling constant

I should recompile Dalton2018.2 when I am free, because I have upgraded Ubuntu. Using Dalton2016.2, it seems the calculation can move on without errors. Really, in my case, I do not think it is error, i do not know when I try to run with the small molecule like methane, water, benzene,... everythin...