Recent Posts

1

Installing the Program / MacOS installation problem

« Last post by RagnarB on Today at 03:55:36 PM »

Hi

I tried to install the MacOS verson of Turbomole 7.8.1 and upon trying to extract the files I get a message that says "Cannot install TURBOMOLE".
Tried downloading a new compressed archive but I get the same error.

Screenshot:
https://drive.google.com/file/d/1-bFeXnDyV5kQRXUwBD5AzifwO1JPHki1/view?usp=sharing

2

Installation problems / TurboMole for LINUX ARM system

« Last post by tdejon on November 15, 2024, 10:44:12 AM »

Dear TurboMole Devs,

How do I install TurboMole on my LINUX system with the ARM file system? It cannot run the executables for x86-64.

Best regards,
Tjeerd de Jong

3

Ricc2 / Re: Getting MP2 or CC2 gradients for S0 in the gradient file without jobex script

« Last post by evgeniy on November 08, 2024, 12:40:13 PM »

Many thanks!!! 

4

Ricc2 / Re: Getting MP2 or CC2 gradients for S0 in the gradient file without jobex script

« Last post by uwe on November 07, 2024, 09:24:51 PM »

Hi,

using the gradient option in the $response keyword will not cause ricc2 to write energy and gradients to the control file (or the energy and gradient file). See documentation for $response and the option gradient:

In difference to the geoopt keyword in the data group $ricc2 this can be used to compute gradients
for several methods within a loop over models; but gradients and energies
will not be written to the data groups $grad and $energy as needed for geometry optimizations.

Chapter 24, keywords for module ricc2.

So instead of asking for the gradient in $response, use the same keywords as for a geometry optimization:

$ricc2
  mp2
  geoopt model=mp2

or

$ricc2
  cc2
  geoopt model=cc2

for ground state MP2 or CC2 resp.

If you run dscf and ricc2, you will get the single-point energy and gradient of the coordinates as defined in the coord file.

5

Ricc2 / Getting MP2 or CC2 gradients for S0 in the gradient file without jobex script

« Last post by evgeniy on November 06, 2024, 06:56:21 PM »

Hello,

I wonder how one can get the gradient file with MP2 or CC2 (S0) gradients just like a "single-point" calculation, that is without evoking the jobex script?
Running dscf and then ricc2 with

$ricc2
  mp2
$response
 gradient

in the control file produces the gradients in the output, but the gradient file is not created.

Kind regards,
Evgeniy

6

Jobex: Structure Optimization and Molecular Dynamics / Re: Synchronous optimization

« Last post by uwe on November 02, 2024, 06:04:07 PM »

Hello,

shall the dihedral angles be changed in every single geometry optimization step? And to what value, i.e. where do those stem from?

Sorry, I think I am not 100% sure what you are planning to do. The Gaussian input file is a simple z-matrix as input with variables which just define the input coordinates. If you run that job a normal geometry optimization will be done. In Gaussian this input file is read just once at the beginning of a job (as far as I know), so there is no way to change variables during an optimization.

You can set constraints by defining e.g. dihedral angles and set those to a certain value and then run a normal geometry optimization. During the relaxation step of the optimization, those angles are not changed if set to fixed.

In Turbomole the input file and the definition of the internal coordinates is read in each step of the optimization. So you can technically modify the values of the dihedral angles and set them to a different fixed value in each step.

To do that you have to modify the jobex script and add a step which replaces the value of the fixed dihedral angles. See update_coord() in jobex, it calls statpt_step() which is the default for geometry optimizations. That's the place where you can call another script which does what is needed to replace the data before the relaxation step is happening (the statpt call).

While this can be done, it is not necessarily a simple scripting task unless you know how Turbomole technically runs a geometry optimization. But once modified, this new jobex version of your own can the be applied to all jobs of that kind without further modification.

Not sure if that is of any help, though...

7

Jobex: Structure Optimization and Molecular Dynamics / Synchronous optimization

« Last post by Amin on November 01, 2024, 03:54:40 PM »

Hi all,

I’m working on a constrained optimization in TURBOMOLE where I want to fix certain dihedral angles, but instead of setting them to a static value, I’d like them to be tied to a variable that can change during the optimization. Essentially, I want the constraint to be dynamic, allowing the dihedrals to update automatically based on the optimization progress.

Is there a way in TURBOMOLE to define a variable that updates during the optimization process and applies consistently to multiple internal coordinates (such as dihedrals or bond angles)? Or, is there an alternative approach for achieving dynamically constrained internal coordinates that could adjust with each optimization step?

Additionally, I am considering running this scan with xTB as the backend. Is it possible to perform a scan in TURBOMOLE that interfaces with xTB, while allowing the constrained coordinates to change in sync? If so, what would the setup look like, or are there any alternative methods to achieve this?

I have attached an example file on how I set this up in another software for reference.

Any help would be much appreciated.
 

8

Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools / Re: natural charge TURBOMOLE vs Gaussian16

« Last post by t-iwasa on October 30, 2024, 05:33:37 AM »

Dear all,
the problem solved by using the lates version of NBO7 in Gaussian16 as pop=nbo7.

The above result of larger negative charge was calculated using pop=nbo, in which NBO version 3 is used in the Gaussian.

Best,
Takeshi

9

Escf and Egrad / SOC Constants

« Last post by hherbol on October 29, 2024, 03:32:58 PM »

Is there a way to get Turbomole to output all the state-to-state Spin-Orbit Coupling constants when doing an X2C calculation in ESCF?  I've tried using the proper program "proper -> mos -> socme", but I get the following error:

socme
 SOCME elements may make sense with magnetic fields in soghf case
 but the needed integrals are not yet available sorry, have to stop.

========================
 internal module stack:
------------------------
    proper
    propmos
    propsocme
========================

 SOC element calculation not supported with soghf keyword
 proper ended abnormally
 proper ended abnormally
program stopped.

I assume I'm either doing something wrong, or it's just not a feature of Turbomole yet.  Does anyone know? It seems odd that it's not a feature as technically speaking Turbomole can calculate TDM vectors, which are SOC weighted sums of various ground state and excited state transitions.

10

Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools / natural charge TURBOMOLE vs Gaussian16

« Last post by t-iwasa on October 29, 2024, 08:51:53 AM »

Dear all,

I'm calculating [IrAu12]3+ cluster under Ih symmetry, where Ir is at the center of Icosahedral Au12. I use B3LYP_Gaussian/def-SV(P) level to optimize and get natural charges, but there are large difference between TURBOMOLE 7.8 result and Gaussian16 result.

Turbomole generate the charge of Ir about -1.5, while G16 generates -3.0. Mulliken population analysis shows similar results in which Ir has negative charge of about -4.5.

I tested with and without RI approx and def vs def2 basis sets, but still Turbomole gives the Ir charge of about -1.5.

I'm just wondering how should I take these differences. Is it known trend or any chance of bug in either program?

Thanks in advance.