Recent Posts

21

Statpt / Optimization in internal and cartesian - same energy/gradient file

« Last post by Robin1991 on December 21, 2025, 10:57:11 AM »

Hello all,

i want to optimize first in internal coordiantes(sequence dscf, grad, stapt) and after some steps (in the same directory) with cartesian coordiantes.
During the switch I loose the information about the index of energy and gradient. The step counter starts from 1 again and delete the former steps in energy and gradient.

I have tried to do it following way: (I have a define with internal coordiantes first)
adding to control file:
$optimize
 internal   off
 redundant  off
 cartesian  on

kdg hessapprox
and remove optinfo file

-> with deleting optinfo, I also loose the information about the optimization (and therefore also energy change as criteria is lost), but I want to keep that info especially for file energy and gradient.

Is there any idea/easy fix to have mixed information in energy and gradient file?

Thanks in advance,
Robin

22

Ridft, Rdgrad, Dscf, Grad / Re: DFT-D4 dispersion for heavy elements

« Last post by uwe on December 10, 2025, 01:55:17 PM »

Hello,

what does 'I assume D4 is not implemented' mean? Did you try it?
I am not sure how good or reasonable the parameters are, but the DFT-D4 part of Turbomole is working technically for all elements Turbomole currently supports. The code stems from the Grimme group and should be more or less identical to the DFT-D4 code on github.

According to https://dftd4.github.io/dftd4/sourcefile/covrad.f90.html, D4 covers all elements up to Og (118)

Most likely a bigger challenge is to find basis sets for anything beyond Lr.

Good luck!

23

Ridft, Rdgrad, Dscf, Grad / DFT-D4 dispersion for heavy elements

« Last post by arturosauza on December 10, 2025, 07:14:10 AM »

Hello Turbomole community!

I am currently working with heavy elements; basically, I am studying a series of complexes containing actinide centers, from Ac to Cf. I tried to perform geometry optimizations with DFT, including the D4 dispersion model. Currently, I am using Turbomole v 7.8.
 I assume D4 is not implemented for all the actinide series in this Turbomole version. Is it possible to indicate the D4 parameters for the elements I am studying?

Thank you in advance for your time and help.

24

Treatment of Solvation Effects with COSMO / Re: Is the use of COSMO not possible for heavy elements?

« Last post by arturosauza on December 10, 2025, 06:43:29 AM »

Thank you so much! it worked perfectly!

25

Treatment of Solvation Effects with COSMO / Re: Is the use of COSMO not possible for heavy elements?

« Last post by uwe on December 07, 2025, 03:36:16 PM »

$cosmo_atoms is using the traditional syntax also used for $atoms, so you need to add the atom numbers. If you are not using the simpler format in $atoms, you could just copy and paste the lines from $atoms that belong to am.

For example:

$atoms
am 1                                                                           \
   basis =am def-TZVP                                                          \
   ecp   =am def-ecp                                                           \

copy that to

$cosmo_atoms
am 1                                                                           \
   radius = 2.44

In this case Am is the first atom in the list of coordinates, so it is just a 1 here. Could be 2,5-6,12 for example.

The backslash at the end of the first line is important...

26

Treatment of Solvation Effects with COSMO / Re: Is the use of COSMO not possible for heavy elements?

« Last post by arturosauza on December 07, 2025, 04:45:56 AM »

What is the proper way to define the radius for heavy elements?

I am trying to optimize the molecular geometry of a system containing an americium (III) ion. I included the following cosmo related keywords in the control file:

Code: [Select]

$cosmo
   solvent=Water
$cosmo_atoms
am
   radius=  2.4400

Still, I am getting the following error when running initially a single-point:

Code: [Select]

there are 1 real representations :   a

 maximum number of shells which are related by symmetry :  1


 i/o-error : input variable is not integer
 WARNING : <rdebbs> could not read properly from string:


  $cosmo_atoms:cannot recognize atomic ind. list
COSMO: WARNING: problem reading $cosmo_atoms
COSMO: ERROR: no radius defined for atoms number     1

========================
 internal module stack:
------------------------
    ridft
========================

 COSMO: ERROR: missing radius
 ridft ended abnormally


27

Define / Re: Using flip to define a biradical orbital

« Last post by fcdestro on December 01, 2025, 10:09:02 AM »

Hi,

I tried again with converged orbitals, but I still have the same problem with flip. It says it is expanded, even though when I check the file, it has the "scfconv=6" at the beginning.
I think $atomsdens may be better, I checked, and my version has it.
In this case, how can I set the spin directions for atoms? Because in the documentation, there are only examples for defining charges

Thank you
Fabiola

28

Ricc2 / Including COSMO in two-photon absorption calculations

« Last post by pharmd on November 29, 2025, 10:49:14 AM »

Hello,

I cannot find definitive information on whether COSMO is taken into account when computing two-photon absorption properties in TURBOMOLE. I enabled COSMO with $cosmo_correlated using the cosmoprep command after running define, but the TPA results change very little.
Should I add or modify anything in the control file (below)? Any advice on the correct control-file settings or on how to force COSMO into the TPA workflow would be much appreciated.

Many thanks in advance!

Code: [Select]

$cosmo
  rsolv= 1.30
$reaction_field
   econv=  1.0000E-06
   qmaxconv=  1.0000E-05
   qrmsconv=  1.0000E-06
$cosmo_atoms
# radii in Angstrom units
c  1-6,8,10-15,17,19                                                           \
   radius=  2.0000
o  7,9,16,18,20                                                                \
   radius=  1.7200
h  21-30                                                                       \
   radius=  1.3000
$cosmo_out file=out.ccf
$cosmo_data file=cosmo_transfer.tmp
$cosmo_correlated
$title
$symmetry c1
$user-defined bonds    file=coord
$coord    file=coord
$optimize
 internal   off
 redundant  off
 cartesian  on
 global     off
 basis      off
$atoms
c  1-6,8,10-15,17,19                                                           \
   basis =c aug-cc-pVDZ                                                        \
   cbas  =c aug-cc-pVDZ
o  7,9,16,18,20                                                                \
   basis =o aug-cc-pVDZ                                                        \
   cbas  =o aug-cc-pVDZ
h  21-30                                                                       \
   basis =h aug-cc-pVDZ                                                        \
   cbas  =h aug-cc-pVDZ
$basis    file=basis
$scfmo   file=mos
$closed shells
 a       1-70                                   ( 2 )
$scfiterlimit      100
$scfconv        7
$thize     0.10000000E-04
$thime        5
$scfdamp   start=0.300  step=0.050  min=0.100
$scfdump
$scfintunit
 unit=30       size=0        file=twoint
$scfdiis
$maxcor    500 MiB  per_core
$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
$denconv     0.10000000E-06
$freeze
 implicit core=   20 virt=    0
$cbas    file=auxbasis
$laplace
  conv=5
$ricc2
$excitations
    irrep=a  multiplicity=  1  nexc=  5
    twophoton  states=all  operators=(diplen,diplen)
$rundimensions
   natoms=30
   nbf(CAO)=590
   nbf(AO)=550
$last step     ricc2
$orbital_max_rnorm 0.58544120061808E-04
$last SCF energy change = -948.33859
$charge from dscf
         -0.000 (not to be modified here)
$dipole from dscf
  x     0.41711971769947    y     1.05211810132355    z     0.27435875240447    a.u.
   | dipole | =    2.9600540161  debye
$excitation_energies_CC2_____1^a___ file=exstates
$t2_norm_of_re0_CC2_____1^a___ file=exstates
$t2_norm_of_le0_CC2_____1^a___ file=exstates
$<le0|re0>-overlap_CC2_____1^a___ file=exstates
$<le01|re01>-overlap_CC2_____1^a___ file=exstates
$<le02|re02>-overlap_CC2_____1^a___ file=exstates
$end


29

Define / Re: Using flip to define a biradical orbital

« Last post by uwe on November 28, 2025, 11:52:35 AM »

Hello,

just as an option (depending on how old your Turbomole version is, check the documentation - the pdf file in $TURBODIR/DOC):

$atomdens

can be used to generate start orbitals from superposition of atomic densities. There you have the options to set partial charges on individual atoms and (for two-component calculations) set the direction of spins for atoms.

Do not use define for that, just add the keyword with all options you want (see documentation) and run ridft.

Good luck, Uwe

30

Define / Re: Using flip to define a biradical orbital

« Last post by fcdestro on November 28, 2025, 11:06:07 AM »

Thank you for the fast answer!!
They start with the expanded word, I will try to relaunch the scf to see if I get converged orbitals.

Thank you, I will let you know if it works!

Fabiola