Recent Posts

21

Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools / Re: natural charge TURBOMOLE vs Gaussian16

« Last post by t-iwasa on October 30, 2024, 05:33:37 AM »

Dear all,
the problem solved by using the lates version of NBO7 in Gaussian16 as pop=nbo7.

The above result of larger negative charge was calculated using pop=nbo, in which NBO version 3 is used in the Gaussian.

Best,
Takeshi

22

Escf and Egrad / SOC Constants

« Last post by hherbol on October 29, 2024, 03:32:58 PM »

Is there a way to get Turbomole to output all the state-to-state Spin-Orbit Coupling constants when doing an X2C calculation in ESCF?  I've tried using the proper program "proper -> mos -> socme", but I get the following error:

socme
 SOCME elements may make sense with magnetic fields in soghf case
 but the needed integrals are not yet available sorry, have to stop.

========================
 internal module stack:
------------------------
    proper
    propmos
    propsocme
========================

 SOC element calculation not supported with soghf keyword
 proper ended abnormally
 proper ended abnormally
program stopped.

I assume I'm either doing something wrong, or it's just not a feature of Turbomole yet.  Does anyone know? It seems odd that it's not a feature as technically speaking Turbomole can calculate TDM vectors, which are SOC weighted sums of various ground state and excited state transitions.

23

Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools / natural charge TURBOMOLE vs Gaussian16

« Last post by t-iwasa on October 29, 2024, 08:51:53 AM »

Dear all,

I'm calculating [IrAu12]3+ cluster under Ih symmetry, where Ir is at the center of Icosahedral Au12. I use B3LYP_Gaussian/def-SV(P) level to optimize and get natural charges, but there are large difference between TURBOMOLE 7.8 result and Gaussian16 result.

Turbomole generate the charge of Ir about -1.5, while G16 generates -3.0. Mulliken population analysis shows similar results in which Ir has negative charge of about -4.5.

I tested with and without RI approx and def vs def2 basis sets, but still Turbomole gives the Ir charge of about -1.5.

I'm just wondering how should I take these differences. Is it known trend or any chance of bug in either program?

Thanks in advance.

24

Escf and Egrad / NTO Generation of X2C Calculations

« Last post by hherbol on October 28, 2024, 09:19:21 PM »

I'm trying to make Natural Transition Orbitals (NTOs) of some molecules in Turbomole; however, it appears that a lot of the resulting files are undocumented in the Turbomole manual (same with the workflow).

Currently I'm doing it as follows:

1. Run an RIDFT calculation using X2C on
2. Run an ESCF calculation with X2C on
3. Use the "proper" program to generate the NTOs (proper -> mos -> dftnto -> choice of excitation -> choice of NTO definition)
4. Adding "$pointval nto 1-6 fmt=cub" to the control file and running "ridft -proper"

Now, three issues I have is that first off, the resulting NTO files are labelled in an interesting fashion that I can't understand.  For example, the hole for the first NTO (nto_occ*) output the following files:

nto_occ_1_x_d.cub
nto_occ_1_x_4.cub
nto_occ_1_x_3.cub
nto_occ_1_x_2.cub
nto_occ_1_x_1.cub

I believe from the manual where they outline how X2C mos are output these are:
  *_1 = Real part of the alpha spinor
  *_2 = Imaginary part of the alpha spinor
  *_3 = Real part of the beta spinor
  *_4 = Imaginary part of the beta spinor
  *_d = Total Density

Secondly, the NTO definitions aren't elaborated on in the documentation, so I don't really understand the intricacies of them:

    renormalized excitation   part (XX)       (1)
    excitation + deexcitation part (X+Y)(X+Y) (2)
    renormalized deexcitation part (YY)       (3)
    excitation + deexcitation part (XX)+(YY)  (4)

Thirdly, I don't understand why options (3) and (4) of the NTO definitions only exists when I do X2C calculations (when I did a closed shell calculation without X2C I only see options (1) and (2)).

25

Jobex: Structure Optimization and Molecular Dynamics / Rdgrad error for system with near-linear dependency

« Last post by djelenfi on October 28, 2024, 02:18:04 PM »

Hello,

I'm trying to optimize a large system with near-linear dependency. I can manage to converge the SCF procedure (ridft) using the $canonorth 1.d-6 keyword, but I get an error at the start of the rdgrad:
 

reading orbital data $scfmo  from file mos
 orbital characterization : scfconv=7
  Deviation of MOs from orthonormality   0.999999999999999     

========================
 internal module stack:
------------------------
    rdgrad
========================

  that is too much
 rdgrad ended abnormally
error in gradient step (1)

I would be grateful for any kind of advice how to solve this issue.

Best regards,
Dávid P. Jelenfi

26

TmoleX - general topics / Re: TmoleX2024 - Generate MOs - error

« Last post by basiuk on October 17, 2024, 11:37:45 PM »

Thank you very much Uwe!

27

TmoleX - general topics / Re: TmoleX2024 - Generate MOs - error

« Last post by uwe on October 17, 2024, 10:13:35 PM »

Hi,

I'll put in a ticket for you.

Best, Uwe

28

TmoleX - general topics / Re: TmoleX2024 - Generate MOs - error

« Last post by basiuk on October 17, 2024, 09:45:58 PM »

Thank you very much Uwe,

So, what can I do? How to contact BIOVIA?

Actually, I purchased the Turbomole license directly from TURBOMOLE GmbH, not from BIOVIA...

With best wishes,
Vladimir

29

TmoleX - general topics / Re: TmoleX2024 - Generate MOs - error

« Last post by uwe on October 17, 2024, 09:24:38 PM »

Hi,

ah, sorry, I misunderstood! Actually if you try an all-electron basis set it will work (at least it does for me, that's also the reason why I thought it did not occur when clicking the big red "Generate MOs" button). 

And yes, now I can reproduce the error. The error message is not printed to the log file, but to the error.log of TmoleX itself. 

It is a Java bug and needs to be fixed by BIOVIA.

Best, Uwe

30

TmoleX - general topics / Re: TmoleX2024 - Generate MOs - error

« Last post by basiuk on October 17, 2024, 09:04:49 PM »

Dear Uwe,

It seems I failed to explained well.

I am just starting the project, define the "Atomic attributes" (the element is Lu and the basis set is def2-SPV), go to "Molecular attributes", press the button "Generate MOs" - and get the error message!

NO JOB WHATSOEVER!!! NO CALCULATIONS WHATSOEVER!!! I cannot get to that point!!!

I would think, checking that by yourself would take less time than writing a message... If you wish, of course...

With best wishes,
Vladimir