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61
Escf and Egrad / Re: -2c cbas auxiliary basis-sets
« Last post by yannickf on December 23, 2023, 11:44:04 AM »
Dear Martijn,

You have probably already figured out that it works. But for future readers: For 2c ECP calculations, you can only use the dhf-type basis sets. You can use the standard auxiliary basis sets, i.e. without the -2c suffix. This is sufficient for the RI-J part and should also work rather well for RI-K. The same holds for relativistic all-electron calculations. Of course, tailored 2c cbas would be advantageous. So, we are working on that.

You can also confirm the results with analytical integrals or using a very large even-tempered reference basis set.

Best,

Yannick
62
Ridft, Rdgrad, Dscf, Grad / Re: all-electron calculations on actinides in Turbomole
« Last post by yannickf on December 23, 2023, 11:36:15 AM »
Dear Dempsey,

you have probably found another way round. But I would still like to answer the question (even if it is too late) for future applications.

If you know the occupation from an ECP run, you can manually set the number of occupations (closed-shell) or (UHF). Delete all ECP stuff and add the X2C/DKH/BSS kexywords (X2C is recommended nowadays). You do not need soghf for DKH runs, you can use 1c and 2c DKH. The first option only needs $rdkh and the order. X2C needs $rx2c.

After setting the occupation, you can use the hcore option, as this starts a calculation from a core Hamiltonian guess (1e integrals only). This does not need Hückel vectors or eht data. In the upcomming V7.8, you can use hcore -a or hcore -atoms to use a superposition of atomic densities as initial guess. As there are no Hückel vectors, you need to set the atomdens keywords for the orbital basis set guess. Then, the basis set is used to construct the atomic density.

Best,

Yannick
63
Ridft, Rdgrad, Dscf, Grad / Re: Hyperfine Coupling Interaction Decomposition
« Last post by yannickf on December 23, 2023, 11:28:27 AM »
Dear Joan,

this is a very late reply. But I would stil like to answer your questions. In the two-component implementation in ridft (DOI: 10.1021/acs.jctc.1c01027), we can only partition the tensor into the scalar-relativistic contribution and the spin-orbit part. The latter corresponds to the paramagnetic spin-orbit term, which can also be calculated via perturbation theory in mpshift (DOI: 10.1021/acs.jpca.2c03579) in a non-relativistic framework or the X2C framework. The scalar-relativistic part describes both the FC and the SD term. Unfortunately, these are coupled in X2C, see DOI: 10.1021/acs.jpca.1c07793. The FC term is mainly the result on the diagonal of the scalar-relativistic tensor. However, the FC+SD can only be fully decoupled in the non-relativistic limit. Then, you can separate them by integration by parts after summing the Dirac small-large and large-small part.

If you have access to V7.7, you can also use mpshift for the EPR properties. I have ported all EPR capabilities to this module and added some features for user-friendliness.

Best and happy holidays,

Yannick
64
Jobex: Structure Optimization and Molecular Dynamics / Re: Visualization of trajectory in Molecular dynamics
« Last post by uwe on December 17, 2023, 11:18:13 PM »
Hello,

yes, this is correct. With 't' a triplet occupation (for an even number of electrons) is generated.

It seems that you have done that already as the status line shows:

Quote
OCCUPATION NUMBER ASSIGNMENT MENU  ( #e=1782  #a=892  #b=890)

shows that you have 1782 electrons (#e=<number of electrons>) with 892 alpha spin and 890 beta spin.

Best Regards
65
Jobex: Structure Optimization and Molecular Dynamics / Re: Visualization of trajectory in Molecular dynamics
« Last post by Pingping on December 12, 2023, 06:19:54 AM »
Dear developer:
I want to optimize the ground state triplet (not the excited state triplet) by setting it up as follows?
 OCCUPATION NUMBER ASSIGNMENT MENU  ( #e=1782  #a=892  #b=890)

 s         : CHOOSE UHF SINGLET OCCUPATION
 t         : CHOOSE UHF TRIPLET OCCUPATION
 u <int>   : CHOOSE UHF WITH <int> UNPAIRED ELECTRONS
 uf <int>  : AS u, BUT ALLOW FRACTIONAL OCCUPATION NUMBERS
 l <list>  : PRINT MO'S FROM EHT IN <list>, (DEFAULT=ALL)
 p <index> : PRINT MO-COEFFICIENTS OF SHELL <index>
 c <list>  : CHOOSE SHELLS IN <list> TO BECOME CLOSED SHELLS
 o <index> : CHOOSE SHELL <index> TO BECOME AN RHF OPEN SHELL
 a <list>  : CHOOSE SHELLS IN <list> TO BECOME UHF ALPHA SHELLS
 b <list>  : CHOOSE SHELLS IN <list> TO BECOME UHF BETA SHELLS
 v <list>  : CHOOSE SHELLS IN <list> TO BECOME EMPTY SHELLS
 &         : REPEAT THE EXTENDED HUECKEL CALCULATION
 *         : SAVE OCCUPATION NUMBERS & GO TO NEXT ITEM
 dis       : GEOMETRY DISPLAY COMMANDS
 e         : CALCULATE EHT-ENERGY
 f         : FURTHER ADVICE
 <int>     = INTEGER                                 
 <index>   = INDEX OF MO-SHELL ACCORDING TO COMMAND s
 <list>    = LIST OF MO-SHELL INDICES (LIKE  1-5,7-8,11)
 ENTER COMMAND


I should chose t,right?
Best wishes
66
TURBOMOLE Forum General / Two-photon absorption calculations
« Last post by leopol on December 07, 2023, 01:54:54 PM »
Dear Turbomole Team,

my question concerns the two-photon absorption calculations in Turbomole and more precisely, when considering linearly polarized light with parallel polarization how is the TPA strength computed with respect to the direction of the transition dipole moment of the molecule?

Thank you

Best regards
67
Ricc2 / Re: Geometry optimization of the lowest triplet state
« Last post by Pingping on December 07, 2023, 08:43:02 AM »
hello,

I would like to ask you how to set the ground state (S0 structure) to the spin triplet in Turbomole for structural optimization, and I want to emphasize that I want to optimize the spin triplet of the ground state and not the spin triplet of the excited state, thank you so much
pingping
68
Treatment of Solvation Effects with COSMO / non-electrostatic contributions to the free energy
« Last post by Dempsey on December 06, 2023, 12:28:06 PM »
Dear Developers and Users,

According to the manual, turbomole produces the energy
E = E(Ψsolv) + Ediel 
and in a previous forum post, it was said that we are to take "Total Energy + OC corr." as the COSMO solvated energy.1

My question refers to a paper by Andreas Klamt2 in which says
Gsoln = Esolv + Gnes + ΔGcorr_gas    (eqn. 4)
Where Gnes "denotes the sum of any nonelectrostatic contributions (e.g., cavitation and dispersion-repulsion interactions) to the solvation free energy."
I take this to mean that Total Energy + OC corr. can be considered as Esolv but I need a few things clarified.

1. Is Total Energy + OC corr. a free energy term?
2. Does Total Energy + OC corr. include Gnes? I do not see any non-electrostatic terms being calculated in the output but, perhaps they are included?

I see no mention of non-electrostatic terms in the original COSMO paper nor the COSMO implementation in Turbomole.3,4

Thank you for your help,
Dempsey

References:
1. https://forum.turbomole.org/index.php/topic,742.0.html
2. J. Ho, A. Klamt and M. L. Coote, J. Phys. Chem. A, 2010, 114, 13442–13444
3. A. Klamt and G. Schüürmann, J. Chem. Soc. Perkin Trans., 1993, 2, 799-805
4. A. Schäfer, A. Klamt, D. Sattel, J. C. W. Lohrenzc and F. Eckertb, Phys. Chem. Chem. Phys., 2000, 2, 2187-2193
69
Jobex: Structure Optimization and Molecular Dynamics / Help with Setting Up Surface Hopping MD Calculations
« Last post by marcovit_94 on December 03, 2023, 05:32:10 PM »
Hi everyone,

I'm trying to set up a surface hopping MD simulation in Turbomole and have run into some issues with my control and mdmaster files. I've hit an error that I'm not sure how to fix:

The required keyword was not found:
excitation
Adding it

File to read not found: excitationlog.1

---==> E R R O R

Issues in reading excitation energy
frog^@ ended ABNORMALLY

Could someone provide an example or point me to what might be missing or misconfigured in my input files? I've attached my current files for reference.

Thanks for any help you can offer!

Best,
Marco
70
Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools / Re: [HowTo] Generate NTOs from TDDFT
« Last post by shafikoff on November 30, 2023, 08:31:47 PM »
Dear Uwe,

I have tried a number of tricks to make Tmolex to read those .plt format NTO files, including changing them to .plv. Tmolex does not see the files. The only way is to first rename the td.plv to smth else, and then name the .plt file as td.plv. This works, I think because Tmolex initially sees the original td.plv file in the directory. Any other names or extensions do not work. This is the Windows version of Tmolex2023. If there is any way to send the file(s) and you are interested in it, I could send you a .plt file or the whole job directory so you could see it yourself.

I tried to open the .plt files with plotviewer of COSMObuild, as you suggested, and it  indeed seems to work. Need to explore it a bit more. Thank you!

Best regards,
Marsel
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