Recent Posts

Pages: 1 2 [3] 4 5 ... 10
21
Define / Re: Guess/starting orbitals for Iridium for all electron basis
« Last post by evgeniy on August 20, 2018, 11:40:27 am »
Hi Antti,

Thanks for your reply. I am using TM7.0.2 at the moment, which seems to be the highest version we have.
Well, I managed to circumvent the problem by using hcore, and it seems to have converge to the right energy.

Best,
Evgeniy
22
Define / Re: Guess/starting orbitals for Iridium for all electron basis
« Last post by antti_karttunen on August 17, 2018, 07:37:56 am »
Hi Evgeniy,

Which version of Turbomole are you using? Recent versions like 7.2 and 7.3 include all-electron basis sets such as x2c-SVPall and the basis file $TURBODIR/basen/ir also includes corresponding EHT data "d7_all". I tried with version 7.2 and I correctly get the EHT guess for all-electron basis set.

Best,
Antti
23
Define / Guess/starting orbitals for Iridium for all electron basis
« Last post by evgeniy on August 16, 2018, 05:59:40 pm »
Hello,

I wonder how one can get guess/starting orbitals for Iridium in the case of all electron basis.
When choosing usual "eht" I get:

NO MORE DATA AVAILABLE FOR EHT !!
 FOR A SECOND CHANCE HIT  >return<  OR
 ENTER  q  TO QUIT THE EHT SECTION

Many thanks!

Best regards,
Evgeniy
24
Define / Ion Pairing
« Last post by ali.raza1989 on August 16, 2018, 12:09:23 pm »
i want to find the ion pairing between anion and cation. how i insert charges on both moiety?
25
Define / Re: HOMO/LUMO separation in heterocycles with 2 heteroatoms
« Last post by uwe on August 15, 2018, 06:15:42 pm »
Hi,

@Antti: Thanks!

@Oldmessaya: Just a hint if you are new to Turbomole: Use the graphical user interface TmoleX. It will run all steps automatically in the right order. If the final occupation results in hole, the graphical user interface will show that in the Results panel (prints the HOMO-LUMO gap in red, showing a warning).

Regards,

Uwe
26
Define / Re: HOMO/LUMO separation in heterocycles with 2 heteroatoms
« Last post by antti_karttunen on August 15, 2018, 11:15:28 am »
Hi,

yes, you could run a single-point HF calculation with dscf to check the orbital occupation. When everything is OK, you could submit the ricc2 optimization.

Best,
Antti
27
Define / Re: HOMO/LUMO separation in heterocycles with 2 heteroatoms
« Last post by Oldmessaya on August 14, 2018, 01:54:01 pm »
Hi again,

I want to perform an ricc2 optimization.

So I could perform a single-point calculation before the optimization to check the correct occupations?

Thanks for the reply.

Best,
Oldmessaya
28
Define / Re: HOMO/LUMO separation in heterocycles with 2 heteroatoms
« Last post by antti_karttunen on August 14, 2018, 12:02:45 pm »
Hi,

As the extended Hückel is just an initial guess, there is not need to worry about the gap at this point. You can proceed and carry out a single-point energy calculation with ridft (assuming you want to use DFT). After this, you can check the orbital energies with command "eiger". If everything is OK, you can proceed with the optimization. If you have gaps in the occupation (negative HOMO-LUMO gap), you could use the keyword $fermi to change the occupation.

Best,
Antti
29
Define / HOMO/LUMO separation in heterocycles with 2 heteroatoms
« Last post by Oldmessaya on August 13, 2018, 12:46:51 pm »
Hi,

I want to make geometry optimizations of quinoxaline. But running the extended Hueckel I get the warning, that the HOMO/LUMO seperation is lower than 0.05 AU and by looking at the orbital energies I can see, that the "bigger energy gap" is between LUMO and LUMO+1. 

My boss told me that this is a well-known error in this kind of molecules, but we have no idea how to solve this problem to get a proper calculation.

If someone knows how to get the correct occupation, please tell me.

Greetings
 Oldmessaya
30
News and Announcements / Turbomole 7.3 released
« Last post by uwe on July 16, 2018, 04:37:46 pm »
TURBOMOLE V7.3 has been released (July 2018)

New features:
  • PNO-CCSD(T0) and PNO-CCSD(T) energies for closed-shell systems [1]
  • new DFT-D4 dispersion correction based on xTB [2]
  • modernized NMR (with RI-J, COSMO, meta-GGAs, low-order scaling HF-exchange, SMP parallelization) [3]
  • VCD spectra using COSMO
  • periodic DFT with larger basis sets (treatment of linear dependency)
  • two-photon absorption cross sections and analytic frequency-dependent hyperpolarizabilities with TDDFT/TDHF [4]
  • X2C gradients for 1- and 2-component DFT, full X2C and DLU-X2C [5]
  • vibronic absorption/emission spectra (new module: radless) [6]
  • CC2 vertical excited states with COSMO [7]
  • NTO (natural transition orbitals) for TDDFT
  • RI-GW based on dRPA (very fast GW and BSE) [8]
Efficiency:
  • GW and Bethe-Salpeter based on fast dRPA
  • support of RI-J and linear scaling HF exchange in NMR calculations
  • PNO-MP2 closed shell energy calculations significantly more efficient
Usability:
  • new scripts for parallel execution which recognize the most frequently used queuing systems
  • TmoleX 4.4 now supports
    • PNO-MP2, PNO-CCSD, PNO-CCSD(T0) and PNO-CCSD(T)
    • DFT-D4 dispersion correction
    • X2C relativistic two-component treatment for spin-orbit coupling terms, and new X2C basis sets
    • Fukui indices and functions (calculation and visualization)
    • movie exports to mp4 files
    • B97-3c functional


  • G. Schmitz, C. Hättig, D. Tew, Phys. Chem. Chem. Phys. 16, 22167-22178 (2014),
    Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems,
    DOI: https://doi.org/10.1039/C4CP03502J

  • E. Caldeweyher, C. Bannwarth, S. Grimme, J. Chem. Phys., 147, 034112, (2017)
    Extension of the D3 dispersion coefficient model,
    DOI: https://doi.org/10.1063/1.4993215
    E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Grimme, J.Chem. Phys. 2018, in progress.
    C. Bannwarth, S. Ehlert, S. Grimme, J. Chem. Theory Comput. 2018, in progress.

  • K. Reiter, F. Mack, F. Weigend, J. Chem. Theory Comput.,  14(1), 191-197, (2018)
    Calculation of Magnetic Shielding Constants with meta-GGA Functionals Employing the Multipole-Accelerated Resolution of the Identity: Implementation and Assessment of Accuracy and Efficiency
    DOI: https://doi.org/10.1021/acs.jctc.7b01115

  • S. M.  Parker, D. Rappoport, F. Furche, J. Chem. Theory Comput., 14, 807-819, (2018)
    Quadratic Response Properties from TDDFT: Trials and Tribulations,
    DOI: https://doi.org/10.1021/acs.jctc.7b01008

  • Y. J. Franzke, N. Middendorf, F. Weigend, J. Chem. Phys., 148, 104110, (2018)
    Efficient implementation of one- and two-component analytical energy gradients in exact two-component theory
    DOI: https://doi.org/10.1063/1.5022153

  • E. Tapavicza, F. Furche, D. Sundholm, J. Chem. Theory Comput., 12(10), 5058-5066, (2016)
    Importance of Vibronic Effects in the UV–Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion
    DOI: https://doi.org/10.1021/acs.jctc.6b00720

  • S. K. Khani, A. M. Khah, C. Haettig, Phys. Chem. Chem. Phys., 20, 16354-16363, (2018)
    COSMO-RI-ADC(2) excitation energies and excited state gradients
    DOI: https://doi.org/10.1039/C8CP00643A

  • C. Holzer, W. Klopper, to be published
Pages: 1 2 [3] 4 5 ... 10