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1
Ridft, Rdgrad, Dscf, Grad / point charges in a HF-3c calculation
« Last post by makochman1 on Today at 04:46:42 PM »
Dear Users and Developers of Turbomole,

I ran into a problem when trying to set up a HF-3c calculation with external point charges in Turbomole 7.5.0. (The idea was to use the fast HF-3c method in QM/MM molecular dynamics simulations.) If I understand correctly, the subprogram grad is including the point charges in some of the corrections specific to HF-3c.

In order to illustrate this issue, I uploaded some example input files to google drive:

https://drive.google.com/file/d/1vNODwOjyDv9khtdtX5T4PhKiwuwCpm6m/view?usp=sharing

They represent a small organic molecule. There are two point charges of +1 and -1 positioned far from the molecule, and 2 bohr from one another. The gradient acting on the point charges should be:

 -0.25  0.00  0.00
  0.25  0.00  0.00
 
A conventional HF/cc-pVDZ calculation (in directory 0_DMABN_with_point_charges_HF_ccpVDZ) gets that right, but the HF-3c (1_DMABN_with_point_charges_HF_3c) calculation does not. (Of course it's entirely possible I am misunderstanding how a HF-3c calculation should be set up.) Is there a way to get the expected behaviour with HF-3c?

With best regards,

Michal Kochman
2
Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools / Re: Calculate the polarizability tensor for molecules
« Last post by prasanta13 on July 26, 2021, 04:18:15 PM »
Thank You. It does help. ;D
3
Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools / Re: Calculate the polarizability tensor for molecules
« Last post by uwe on July 26, 2021, 03:30:50 PM »
Hello,

in the graphical user interface TmoleX you can select either static or dynamic polarizabilities in the Start-Job panel under the section "Spectra & Excited States". Then just run the job and after it finished you will directly see the tensor in the Results panel (the lower triangular part as the tensor is symmetric).

On the command line, for HF and DFT the keyword that has to be added to the input is $scfinstab (see chapter "Polarizabilities and Optical Rotations" in the documentation).  For MP2 or CC2 the keyword $response is needed (see chapter "Ground State Second-order Properties with MP2 and CC2").
4
Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools / Calculate the polarizability tensor for molecules
« Last post by prasanta13 on July 26, 2021, 02:21:23 PM »
Hi there,
Is there any way to calculate the polarizability tensor for molecules?





Thanks in advance,
Prasanta Bandyopadhyay
5
Treatment of Solvation Effects with COSMO / Implicit solvation in periodic systems?
« Last post by sringe on July 26, 2021, 04:26:06 AM »
Hello everyone,

I would like to know if it is possible in TURBOMOLE to run COSMO in periodic boundary conditions?

Also is there any other solvation model implemented into TURBOMOLE despite COSMO?

And finally, does COSMO alloy the simulation of anisotropic dielectric (dielectric tensor) and electrolytes?

Best,

Stefan
6
Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools / what is the unit for the quadrupole moment from ridft?
« Last post by flzheng525 on July 05, 2021, 02:42:46 PM »
Hello Turbomole Experts,

I am doing a ridft calculation for a molecule and get the dipole and quadrupole moment, as shown below.

 ==============================================================================
                           electrostatic moments
 ==============================================================================

 reference point for electrostatic moments:    0.00000   0.00000   0.00000


              nuc           elec       ->  total
 ------------------------------------------------------------------------------
                          charge
 ------------------------------------------------------------------------------
         262.000000    -262.000000      -0.000000

 ------------------------------------------------------------------------------
                       dipole moment
 ------------------------------------------------------------------------------
   x   -1170.850844    1170.853073       0.002229
   y    -430.566735     430.554234      -0.012500
   z     -10.924325      11.660120       0.735794

   | dipole moment | =     0.7359 a.u. =     1.8705 debye

 ------------------------------------------------------------------------------
                     quadrupole moment
 ------------------------------------------------------------------------------
  xx   34380.300528  -34449.001347     -68.700819
  yy    3508.288306   -3669.800537    -161.512231
  zz     302.147995    -461.514159    -159.366164
  xy    5429.641410   -5416.760485      12.880924
  xz      27.161603     -30.525443      -3.363840
  yz      48.339926     -49.647513      -1.307587

     1/3  trace=    -129.859738
     anisotropy=      94.637279

According to the answer from Christof in https://forum.turbomole.org/index.php?topic=146.0, the 3rd column in the quadrupole moment section should be the quadrupole moment with trace. However, I did not find the unit for these data. Does anyone know the unit for the quadrupole moment from ridft? Is the Debye*angstrom the unit for these data?

Thank you very much.

Elvin
7
ccsdf12 / Re: Number of "start occ. triples" cycles during the calculation of the triples
« Last post by Arnim on June 22, 2021, 02:20:27 PM »
Sorry, I don't know why that is printed out.
8
ccsdf12 / Re: Number of "start occ. triples" cycles during the calculation of the triples
« Last post by thda0531 on June 15, 2021, 07:37:08 AM »
Hello Arnim,

thank you for your help about the 'num. of batches for virtuals' - lines.
But my questions points exactly to the lines in between two of the
'num. of batches for virtuals' - lines, the lines named "start occ. triples ...".

Can you tell me for the number of these lines a formular, too?

Thank you in advance,
regards

Thomas
9
ccsdf12 / Re: Number of "start occ. triples" cycles during the calculation of the triples
« Last post by Arnim on June 14, 2021, 09:45:03 PM »
Hello Thomas,

when you add
$profile
to your control file, the line 'num. of batches for virtuals' will be written in statistics.ccsdf12.
For a number of n, you will get n * (n+1)/2 * (n+2)/3 batches.
If you grep then for 'start with batch' in statistics.ccsdf12, you can see during runtime the status of the triples calculation.

Increasing $maxcor will reduce the number of batches.

Hope that helps
Arnim
10
Jobex: Structure Optimization and Molecular Dynamics / Re: Bad to no SCF convergence in higher temperature Molecular Dynamics
« Last post by Arnim on June 14, 2021, 04:40:04 PM »
Hello,

a time step of 80 a.u. is rather large. For high frequency modes it is often necessary to use smaller time steps, e.g. 40 a.u. in order to sample the motions.

Best
Arnim
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