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71
Miscellaneous / Re: Really deep SCF energies DFT (with dscf)
« Last post by uwe on November 13, 2023, 12:51:58 PM »
Hello,

my guess would be that the functional is causing those numerical errors, this can happen if the basis set generates some really unusual density and density derivatives at certain points.

Does the same input run with a predefined basis set (not a manually modified one)?

Best Regards
72
Miscellaneous / Really deep SCF energies DFT (with dscf)
« Last post by marilu98 on November 13, 2023, 10:36:59 AM »
Dear all,
I'm computing ground state energies at B3LYP/6-31+G*  (defining manually the basis file) and for some of my systems the SCF (within dscf module) do not converge and gives really deep energies (of the order of -10^6 hartree).
I'm quite sure about the basis specified since it works for other "similar" systems.

I tried to modify $scforbitalshift, $scfdamp, gridsize, type of guess, but without success. I'd like to try to modify the threshold for basis linear dependencies and the threshold for neglecting one electron integral. Do you know if there are some keywords to do the latter within dscf module ?

Did any of you encounter this type of problems ?

I thank you all in advance.

Best regards
Marilu
73
I am sorry to enter the conversation without invite, but I would like to know if it is possible to generate using either turbomole or wfn the natural orbitals for the difference density, specifically if the latter comes from subtracting electronic densities obtained in two separate calculations (e.g. ground state KSDFT and DeltaDFT fot the lowest triplet state).
Thank you for any assistance on the matter.
Yours sincerely
Marcin Andrzejak
74
Hello,

I tried this approach to generate NTOs with proper after ricc2 calculation. The files in .plt format are generated, but Tmolex does not see them for some strange reason. In the same job folder Tmolex sees the td.plv file though and can visualize it. Now, funnyly, if I trick Tmolex by renaming the td.plv file to something else and then renaming a .plt  format NTO to td.plv, Tmolex visualizes it with no problem. So it looks like Tmolex has some glitch in regard of recognizing .plt files. I use the latest version of Tmolex (2023). Also, the original td.plv file and proper generated .plt files do not contain the molecular geometry, and visualized densities appear without the molecule... Is anyone aware of a way these problems can be addressed by?

Best regards,
Marsel
75
Hello,

I have limited queue time for jobs, so it would be beneficial to split the time propagation in RT-TDDFT calulations across several runs. Is this possible? I tried the $restart keyword but that just reads the scf and starts the RT-TDDFT from scratch.

Best wishes,
Igor
76
Ridft, Rdgrad, Dscf, Grad / Hyperfine Coupling Interaction Decomposition
« Last post by jcardol on November 03, 2023, 01:13:12 PM »
Dear Turbomole Users,

I was wondering if there is an option to break down the Hyperfine Coupling into its different interaction components, mainly FC (Fermi Contact) Interaction and SD (Spin-Dipole) Interaction, so that it is printed in the output file.

Any help would be greatly appreciated.  :D

Best Regards!

                      - Joan
77
ccsdf12 / Two particle density matrix generation
« Last post by prasanta13 on October 23, 2023, 05:25:46 PM »
Hi there,
Is it possible to generate the two-particle density matrix at CCSD(T) level with Turbomole?
Thanks
78
ccsdf12 / Re: CCSD(F12) and temporary directory (ccsdf12, TM V7.5.1)
« Last post by Robin1991 on October 12, 2023, 09:16:32 PM »
I have tried to run it with TM 7.7 - seems to be fixed now :)
79
ccsdf12 / CCSD(F12) and temporary directory (ccsdf12, TM V7.5.1)
« Last post by Robin1991 on October 12, 2023, 07:32:24 PM »
Hello,

I have a question according ccsd(f12) and $tmpdir with module ccsdf12:

Since the files within such a calculation can be quite large, I set a $tmpdir to the scratch directory of our cluster/node.
Files appear in this folder but it then cancles, because certain files cannot be found (but is present so far in $tmpdir)  [1]

Anyone knows if the program is searching the file in the directory, where the program is executed or something else is the problem?
-> run a simple molecule with ccsdf12 in the working directory itself is no problem and therefore also copy to tmpdir and run it would be a option,
but I want to avoid copying and use rather more tmpdir

Thanks for your help,
Robin

[1]   The corresponding part in ccsdf12 output:

++ Starting calculation of 4-idx integrals.++

did not find file:"RIR12_3idx_f+.i.p.A.Re"
 Error while opening file: RIR12_3idx_f+.i.p.A.Re
 ================================== I/O error =================================
 I/O module:    open_da
 last action:   open direct access file RIR12_3idx_f+.i.p.A.Re
 unit:         19
 I/O status:    0
 internal status: used
 internal filename:RIR12_3idx_f+.i.p.A.Re
 file is not yet open
 intended record length:                  10640


     --------------------------------------------------------------
      status report for the unit numbers 0 - 199:
     --------------------------------------------------------------
      unit(s)  status     access        form          file name
     --------------------------------------------------------------
       0       connected  SEQUENTIAL    FORMATTED     "/proc/28000/fd/2"
       1 -  4  free
       5       connected  SEQUENTIAL    FORMATTED     "/proc/28000/fd/0"
       6       connected  SEQUENTIAL    FORMATTED     "/proc/28000/fd/1"
       7 - 13  free
      14       connected  SEQUENTIAL    FORMATTED     "/home/ccf12/statistics.ccsdf12"
      15       connected  DIRECT        UNFORMATTED   "/home/ccf12/RIR12_4idx_f.i.i.p.p.AA.Re"
      16 -199  free
     --------------------------------------------------------------


 ==============================================================================


========================
 internal module stack:
------------------------
    ccsdf12
    rir12mp2
    rir12grt
    cc4idxint
========================

 I/O-error
 ccsdf12 ended abnormally
80
Escf and Egrad / -2c cbas auxiliary basis-sets
« Last post by martijn on October 12, 2023, 05:40:02 PM »
Hi,

When we want to run GW calculations with spin-orbit coupling using say a def2-SVP-2c basis-set can we use a normal def2-SVP, i.e. without -2c, basis-set for the cbas auxiliary basis-set? I guess this is suggested in the manual in these two sentences "RI-J and RI-JK auxiliary basis sets are the same for dhf and def2 bases. Moreover, they are of sufficient flexibility for two-component treatments and provided automatically upon request". For the elements we're interested in at least there seem to be no -2c auxiliary basis-sets.

Thanks,

Martijn
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