Recent Posts

1

Ridft, Rdgrad, Dscf, Grad / Is it possible to use input file names other than "control" in ridft or jobex?

« Last post by jsjeon on Today at 02:47:06 AM »

Hello,

I'm currently automating Turbomole calculations and have a question about input file naming.

By default, Turbomole modules like ridft and jobex read from a file named control.

Is there any way to make them read from a differently named input file, such as molecule_name.inp, without manually renaming it to control each time?

This would greatly simplify managing multiple jobs in a parallel workflow.

Thanks in advance for your support!

2

Riper / FDE with periodic boundary conditions

« Last post by rinatn on March 21, 2025, 09:13:12 PM »

Hello,

Is it possible to run geometry optimization of a molecule in molecular crystal using frozen density embedding (FDE) with periodic boundary conditions in Turbomole 7.8?

When I run the `FDE`, the output files in the ISOLATED_SUBSYSTEMS directories are generated by `ridft`, not `riper`, even though the unit cell is defined in the control file. Does this mean FDE with periodic systems is only available in Turbomole 7.9?

Best regards,
Rinat

3

Escf and Egrad / Re: Inconsistent handling of guess vectors between escf and egrad

« Last post by uwe on March 15, 2025, 05:53:32 PM »

Hello,

the geometry does change from one egrad call to the next in a geometry optimization. Using the previous solution of the excitation vectors is in general not faster than generating them from scratch (that was a finding during the implementation and later usage), but has the benefit of having a cleaner initial guess which is not biased from the step before.

But you wrote that you are running calculations with small displacements only, and that there is hope to safe a few CPKS iterations. Well, in that case it might work.

So is there a way to let egrad read in the restart files? Yes, there is an undocumented keyword which allows exactly this.

But if I were to write this keyword here in the forum, it would no longer be undocumented... and I really think it could be dangerous to use it mindlessly.

I will write you a personal message, hope that's OK.

Cheers

4

Escf and Egrad / Inconsistent handling of guess vectors between escf and egrad

« Last post by marin.sap on March 13, 2025, 11:01:48 AM »

Dear developers,

when running escf in a directory where a previous calculation has been performed, it will use the values found in the sing_a/ciss_a file:

Code: [Select]

  logfile sing_a    exists already

 found      4 converged vectors on sing_a
 read       4 vectors from logfile sing_a
while egrad will always construct new guess vectors even when these files exist:

Code: [Select]

logfile sing_a    will be constructed
and consequently when running calculations along paths with small displacements between subsequent geometries, escf will need significantly fewer iterations than egrad. Is there a way to get egrad to behave in the same way as escf in this case?

This would be a useful option to have since it could significantly speed up calculations in some cases. We have also been testing a recently published method for generating guess vectors (https://pubs.aip.org/aip/jcp/article/159/12/121101/2912104), but can't use it with Turbomole when running our trajectories because egrad just ignores the guess vectors.

5

Ricc2 / Re: COSMO-ADC(2) excited gradients

« Last post by fsymalla on March 11, 2025, 05:19:53 PM »

Hi,
I have the same problems but even without gradients. An adc2 simulaton with cosmo of triplet is not working. It works with reaction field for groundstate, also for excited singlet but not for triplet. Maybe someone knows the correct settings or whether this is not implemented.
best
Franz


$cosmo
  epsilon=    3.000
  rsolv= 1.30
  refind=   1.7321
  cosmorel state=irrep a 2
$cosmo_atoms
# radii in Angstrom units
c  1-6                                                                         \
   radius=  2.0000
h  7-12                                                                        \
   radius=  1.3000
$cosmo_out file=out.ccf
$cosmo_data file=cosmo_transfer.tmp
$cosmo_correlated
$title
$symmetry c1
$redundant    file=coord
$user-defined bonds    file=coord
$coord    file=coord
$optimize
 internal   on
 redundant  on
 cartesian  off
 global     off
 basis      off
$atoms
c  1-6                                                                         \
   basis =c cc-pVDZ                                                            \
   cbas  =c cc-pVDZ                                                            \
   jbas  =c cc-pVDZ
h  7-12                                                                        \
   basis =h cc-pVDZ                                                            \
   cbas  =h cc-pVDZ                                                            \
   jbas  =h cc-pVDZ
$basis    file=basis
$scfmo   file=mos
$closed shells
 a       1-21                                   ( 2 )
$thize     0.10000000E-04
$thime        5
$scfdump
$scfintunit
 unit=30       size=0        file=twoint
$scfdiis
$scforbitalshift  automatic=.1
$drvopt
   cartesian  on
   basis      off
   global     off
   hessian    on
   dipole     on
   nuclear polarizability
$interconversion  off
   qconv=1.d-7
   maxiter=25
$coordinateupdate
   dqmax=0.3
   interpolate  on
   statistics    5
$forceupdate
   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
$forceinit on
   diag=default
$energy    file=energy
$grad    file=gradient
$forceapprox    file=forceapprox
$ricore    46500
$rij
$jbas    file=auxbasis
$cbas    file=auxbasis
$freeze
 implicit core=    6 virt=    0
$excitations
  exprop relaxed states=all
  irrep=a  multiplicity=  3  nexc=  2  npre=  0  nstart=  0
$ricc2
  adc(2)
$rundimensions
   natoms=12
   nbf(CAO)=120
   nbf(AO)=114
$actual step      ricc2
$response
  fop relaxed
$reaction_field
  scrf state=(a  2)
$scforbitalshift automatic=0.1
$maxcor 46500 MiB per_node
$scfiterlimit 500
$scfconv 7
$scfdamp start=0.3 step=0.05 min=0.1
$escfiterlimit 75
$denconv 1d-7
$rpaconv 3
$orbital_max_rnorm 0.60462276810333E-06
$last SCF energy change = -230.72455
$subenergy  Etot         E1                  Ej                Ex                 En
-230.7245506959    -711.9489035343     0.000000000000     0.000000000000     202.6973992587
$charge from ridft
         -0.000 (not to be modified here)
$dipole from ridft
  x     0.00000456143145    y     0.00003998333571    z     0.00002603472954    a.u.
   | dipole | =    0.0001218267  debye
$excitation_energies_CCS_____3^a___ file=exstates
$excitation_energies_ADC(2)__3^a___ file=exstates
$t2_norm_of_re0_ADC(2)__3^a___ file=exstates
$<le0|re0>-overlap_ADC(2)__3^a___ file=exstates
$<le01|re01>-overlap_ADC(2)__3^a___ file=exstates
$<le02|re02>-overlap_ADC(2)__3^a___ file=exstates
$end

6

Jobex: Structure Optimization and Molecular Dynamics / Re: Very slow RDGRAD

« Last post by yannickf on March 08, 2025, 01:09:42 AM »

Dear Michael,

I have reworked the defaults for relativistic all-electron calculations for the next release. Then, these will be the same as my standard settings. DLU-X2C with mSNSO for 2c calculations and picture-change corrections for expectation values. Analytical derivatives in Turbomole always include derivatives of the decoupling procedure. The manual and define were also updated. So, I expect the next release to be more user-friendly.

Best wishes,

Yannick

7

Treatment of Solvation Effects with COSMO / PTED-COSMO-CC2 gradients

« Last post by marand on March 07, 2025, 06:11:59 PM »

Dear all!

Are gradients for excited states are implemented at the CC2 level with the COSMO and the PTED coupling scheme? I need to perform geometry optimization in the S1 state in solution, including the solvent effects in the most accurate way possible for the correlated ab initio calculations.

The table on page 380 in the manual for Turbomole 7.9 states that one can compute excited state gradients using CC2 and PTED. But then the manual becomes somewhat confusing, as to how it should be done, or even if it can be done (quote):

"The ADC(2) method has been implmented in combination with the iterative PTED and the more economical post-SCF reaction field schemes. CC2 is currently only available in combination with the post-SCF reaction field scheme"

I will be obliged if anyone could clarify, whether I can do these calculations using Turbomole (perhaps at least for ADC(2))? My next question would be how to run such calculations, because
the manual is a bit unclear, saying that for the ground state CC2-COSMO-PTED calculations one should specify in the control file:

 $ricc2
 geoopt model=mp2 ???why not CC2???

and then run the job by executing: jobex-level cc2cosmo

But first and foremost - what is the best that I can do with the latest version of TM for the S1 state geometry optimization in solution?
Thank you for any assistance.
Marcin

8

Ricc2 / Printing configurations with smaller weights for excited states in ricc2 calc.

« Last post by evgeniy on March 06, 2025, 06:43:57 PM »

Hello,

I wonder how (if possible) to print out configurations with smaller weights (coefficients/amplitudes) in ricc2 calculations.
I mean, in the results of the ricc2 calculation, there is the following output

     +=======================================================================+
     | type: RE0                    symmetry: a               state:    1    |
     +-----------------------+-----------------------+-----------------------+
     | occ. orb.  index spin | vir. orb.  index spin |  coeff/|amp|     %    |
     +=======================+=======================+=======================+

where excited-state configurations that determine the electronic structure of the excited state are printed out.
I would like to print out more configurations than by default, i.e. those with smaller coefficients/amplitudes. (Btw, what is the criterion by default?)
Is it possible?

Best wishes,
Evgeniy

9

Ricc2 / Re: Calculating only particular higher-lying excited states (S3-S6) with ADC2/CC2

« Last post by evgeniy on March 06, 2025, 06:32:21 PM »

Hello Uwe,

Many thanks for your comprehensive answer! Yes, it works, and faster, than to calculate an additional number of states from scratch. I also add "restart" in the $ricc2 input block just to be sure.

Best wishes,
Evgeniy

10

Jobex: Structure Optimization and Molecular Dynamics / Re: Very slow RDGRAD

« Last post by Michael_Patzschke on March 03, 2025, 08:45:23 AM »

Dear Yannick and Uwe,

thank you very much for your replies. The $rlocal definitely does the trick! With this option the relative timings of Turbomole and orca are very comparable, with Turbomole being faster as per usual.

Kind regards,
Michael