Recent Posts

1

Escf and Egrad / Re: SOCME Implementation in TURBOMOLE

« Last post by imamchenko on June 11, 2026, 11:27:08 PM »

Dear Christof,

Thank you so much for the fast reply and for pointing to the relevant equation, this is very helpful!

Best,
Iryna

2

Escf and Egrad / Re: GW/BSE (escf) and COSMO

« Last post by arhende1 on June 11, 2026, 11:10:38 PM »

Hi Christof,

Great, thank you for the quick reply and the clarification!

Have a great day,
Ashton

3

Escf and Egrad / Re: SOCME Implementation in TURBOMOLE

« Last post by chris.hol on June 11, 2026, 10:21:19 PM »

Dear Iryna,

Turbomole uses the full (X-Y) part from TD-DFT to calculate the S0-Tn SOCME contributions, which arise from a skew-symmetric operator. See equation 37 in https://pubs.aip.org/aip/jcp/article/161/24/244105/3328183 for the working equation in Turbomole, where we also specifically discuss this difference between the Turbomole ansatz and the ones used in other programs. For excited state Sn-Tm and Tn-Tm SOCMEs, Turbomole can also calculate the relaxed contribution using "$scfinstab socme full" as outlined in the paper, which also may yield larger deviations to other programs, but it's quite expensive to do so.

Best,
Christof

4

Escf and Egrad / Re: GW/BSE (escf) and COSMO

« Last post by chris.hol on June 11, 2026, 10:08:37 PM »

Hi,
you can use COSMO with GW/BSE, it is generally safe to do so. Just one note: The GW quasiparticle step does not take COSMO into account explicitly, i.e. still pure RPA response is used. For the BSE step, COSMO is fully considered

Best,
Christof

5

Escf and Egrad / SOCME Implementation in TURBOMOLE

« Last post by imamchenko on June 11, 2026, 09:14:56 PM »

Dear all,

I have been testing the SOCME functionality introduced in TURBOMOLE 7.9 (using proper) and for the S(0) to T(n) couplings we consistently observe around a 20% difference between TURBOMOLE and PySOC results. We have tried different functionals and basis sets, and also checked whether the discrepancy could be due to TURBOMOLE using spherical Gaussians vs PySOC using Cartesian - but it persists even with a Pople basis set. This difference is not observed when comparing ORCA and PySOC results, which agree well with each other. The S(n) to T(n) couplings agree well across all three programs, so the discrepancy appears to be specific to the ground state.

I have not been able to find a clear description of the working equations implemented in TURBOMOLE for this case. If anyone knows what math TURBOMOLE actually uses for the ground-state SOCMEs in TD-DFT, or can point to relevant documentation, I would greatly appreciate it.

Thank you in advance,
Iryna

6

Escf and Egrad / GW/BSE (escf) and COSMO

« Last post by arhende1 on June 11, 2026, 12:21:47 AM »

Hello, I am using TURBOMOLE to run GW/BSE calculations in escf, and would just like to clarify whether or not COSMO is implemented for these calculations

No errors are raised when I run GW/BSE with COSMO, and there is certainly a difference in results (both for GW quasiparticle energies and BSE vertical excitation energies). However, I would just like to confirm that this implementation is intentional/can be safely be used

Thank you for your time

7

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

« Last post by marand on May 25, 2026, 02:25:41 PM »

What's the current status of the eqiulibrium solvation in the CC2 excited state geometry optimization? Can it be done with the newest Turbomole? And is it possible for the triplet excited states?
I'd be grateful for any help here, because the manual is confusing in the least

Yours sincerely
Marcin Andrzejak

8

Jobex: Structure Optimization and Molecular Dynamics / Re: structure optimisation with newish g-xtb executable

« Last post by acd81 on May 06, 2026, 02:56:39 PM »

Halleluhja
/usr/bin/bash (in my particular UNIX installation) it is - all seems to be working fine

always trust the more sophisticated bash, especially if there is no softlink that refers 'sh' back to 'bash'.

What a relief!
Thanks a lot again.

Cheers, Paul

9

Jobex: Structure Optimization and Molecular Dynamics / Re: structure optimisation with newish g-xtb executable

« Last post by uwe on May 06, 2026, 02:47:29 PM »

Hi,

could you change the first line from

#!/bin/sh

to

#!/bin/bash

and retry?

10

Jobex: Structure Optimization and Molecular Dynamics / Re: structure optimisation with newish g-xtb executable

« Last post by acd81 on May 06, 2026, 02:35:14 PM »

the script runs into problems at line 861
  if [[ $first_cycle -eq 1 ]]; then


outout to stderr
/home/pitti/opt/Tmol-7.8/scripts/jobexN: 861: [[: not found
grep: energy.old: No such file or directory
grep: gradient.old: No such file or directory
awk: cannot open energy.old (No such file or directory)
------------------