Recent Posts

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1
Aoforce and Numforce / screwer recommend negative temperature
« Last post by xianghuang on March 27, 2020, 10:54:51 am »
Hi, I was trying to optimize a structure with negative frequencies, so I chose to use screwer. Nevertheless, it recommends me a negative step length, I am confused about what does that mean? Along the reversed eigenvector?
" RECOMMENDED STEP SHOULD BE  <  0  !  "

By the way, I found that the screwer output gives two shifted coordinates, one is " CARTESIAN COORDINATES SHIFTED ALONG MODE   1" and the one is "SHIFTED CARTESIAN COORDINATES IN PRINCIPAL AXIS SYSTEM". It seems that the first one maintains in the same coordinate as in the coord file. Why would instead the second output saved in the control file?

Many thanks
2
Ridft, Rdgrad, Dscf, Grad / Re: Triplet scf converges to singlet
« Last post by antti_karttunen on March 26, 2020, 08:28:19 am »
Hi,

You could try using the "nue" option of the $fermi keyword:
Code: [Select]
$fermi tmstrt=300 tmend=20 tmfac=0.95 hlcrt=1.0E-01 stop=1.0E-03 nue=2
Here is the section from the manual:
The optional nue value (number of unpaired electrons) can be used to force a certain multiplicity in case of an unrestricted calculation. nue=0 is for singlet, nue=1 for dublet, etc.

I think you can avoid using closedshell shift and stick with the automatic shift.

Best,
Antti
3
Ridft, Rdgrad, Dscf, Grad / Triplet scf converges to singlet
« Last post by akn123 on March 26, 2020, 08:10:07 am »
Hello all,

I am new to Turbomole and was trying to do a single point energy calculation for a metal complex with triplet multiplicity just to check the occupancy of the generated mos. I started with eht generated orbitals with triplet occupation but when I run scf it converges to singlet. I have tried orbitalshift closedshell=1.0 and fermi annealing as well but it still gives me a singlet electronic configuration at the end. Is there a way to get a triplet wavefunction?

Thank you
4
Escf and Egrad / Re: TD DFT - excited state natural orbitals
« Last post by finrod on March 19, 2020, 04:28:02 pm »
If we switch to the electron/electron-hole picture then a (set of) virtual NTO(s) corresponds to the (excited) electron wavefunction and the occupied NTO(s) corresponds to the hole wavefunction.

cf. https://manual.q-chem.com/5.2/Ch7.S13.SS2.html

The contributions of the different molecular orbitals to the excitations, like H=>L, H-1=>L etc., are then listed together with their 'weight' (i.e. contribution to the excitation) in the file 'escf.out'. You'll find it towards the end under 'excitation'.

5
Since it took me a bit of time to figure out the relevant steps, I wanted to share a step-by-step description on how to calculate NTOs (natural transition orbitals) from TDDFT calculations for anyone who might struggle.

0) You need a successfully completed escf run.

1) In the command line open the folder containing the calculation and start the program 'proper'.

2) Type 'mos' to enter the orbital generation menu, then type 'dftnto'. This generates the files 'nto_occ' and 'nto_vir'. Close the sub menu using 'end'.

3) Type 'grid' to enter the visualisation menu. Then type 'nto 1-5' to obtain the first five orbital pairs (occ + vir). This generates the orbital files in the .plt format.
Typing 'nto' without the index number will give you an error message.

4) The files can be visualised directly within TmoleX by opening the job and clicking 'Orbital/Density Plot'.


Alternative way, just for reference:

3b) You can also quit 'proper' using 'q'.

4b) Edit the control file and add the following lines:
$pointval nto 1-5
$ntos_occ file=nto_occ
$ntos_vir file=nto_vir


5b) Run 'ridft -proper' from within the same folder. This again generates the orbital files in the .plt format.
6
Treatment of Solvation Effects with COSMO / Re: Triplet excited state with COSMO
« Last post by garix on March 12, 2020, 09:45:16 am »
Dear Arnim,

Thank you very much for your help

Cheers

Gaetano
7
Define / Re: EHT in command line
« Last post by uwe on March 06, 2020, 10:33:59 am »
Hi,

seconding Antti I'd also recommend to first check why SCF is not converging.

And I'd like to provide a sneak peek on the coming 7.5 version of Turbomole: There it will be sufficient to remove the keyword scfmos from the control file before dscf or ridft is being called. In a script (in your own one or in a local copy of jobex) one would simply call " kdg scfmo " -- kdg is Turbomoles own script to remove data groups from the input.

Regards,
Uwe
8
Define / Re: EHT in command line
« Last post by antti_karttunen on March 06, 2020, 08:04:12 am »
Hi David,

You might be able to achieve this by running define in a scripted way. I'm attaching below here a script named "defrec", which shows how it is done. Basically, just two commands are needed, so the script is bit overkill, but at the same time it also includes short instructions on how to use it.

While the above approach might be what you are looking for, resetting the MOs during the excited state optimization sounds a bit dangerous to me. I have the feeling that perhaps there would be some better way to fix the issue.

Best wishes,
Antti

Code: [Select]
#!/bin/bash
# defrec 2008-07-01 AK
# defrec: Record define session to file for later usage

OUTNAME=define.in

program_usage(){
cat <<EOF

*****************************************************************
*    defrec: Record define session to file for later usage      *
*****************************************************************

Usage: defrec

- defrec records all commands given to define into file $OUTNAME
- Useful when you need to construct many similar Turbomole jobs.
- After define finishes, finish defrec with one more Return (or Ctrl+C)
- The command file $OUTNAME can then be re-executed later:

  define < $OUTNAME

EOF
}

# Check parameters
while [[ $# -gt 0 ]]
do
  case "$1" in
    "-h" | "-help" | "--help" ) program_usage ; exit 1 ;;
    *  ) program_usage ; exit 1 ;;
  esac
done

tee $OUTNAME | define
9
Define / EHT in command line
« Last post by djelenfi on March 05, 2020, 10:10:21 am »
Dear all,

I would like to optimize an excited state with jobex in ricc2 level, but this program gives dscf convergence error each second step, because the MOs go wrong. If I create new MOs, the dscf convergence problem is eliminated, but after pair cycles the program stop again with convergence error, so I would like to write a script which create new MOs and restart jobex if the program stopped.
I need that I can use EHT in command line. How can I run this in command line or are there other options this problem?

Thanks,
David
10
Treatment of Solvation Effects with COSMO / Re: Triplet excited state with COSMO
« Last post by Arnim on February 25, 2020, 10:17:42 am »
Hello,

the control file should have such keys for triplet excitation energies and dipole moments.
$ricc2
  scs
  adc(2)
$excitations
  irrep=a multiplicity=3  nexc=4
  exprop relaxed states=all
$response
   fop relaxed
$cosmo
   epsilon= 6.97
   rsolv= 1.30
   refind= 1.406
   cosmorel state=(a{3} 1)

'spectrum' is not a valid key for ricc2 and triplet excitations, since the oscillator strength are zero.

Cheers,
Arnim
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