Recent Posts

11

Define / Starting mos for supermolecule

« Last post by Robin1991 on December 19, 2024, 05:16:09 PM »

Hey all,

I want to check if I can improve the convergence of my supermolecule dscf by starting from the combination of monomer orbitals (instead of the eht).
Is there any possibility to do this in define (or by hand by adjusting mos file)?

thanks in advance,
Robin

12

Installing the Program / Re: MacOS installation problem

« Last post by RagnarB on December 05, 2024, 01:16:20 PM »

The bin filewas deleted automatically open closing the installer but if I did not close the installer then I could unzip it manually.
Thanks!

13

Installing the Program / Re: MacOS installation problem

« Last post by uwe on December 04, 2024, 05:15:50 PM »

Hi,

is the self-extracting TURBOMOLE*.bin file there? Should be in the TmoleX installation folder. If yes, you can simply unzip it instead of running it:

unzip TURBOMOLE*.bin

that should also do the job.

14

Installing the Program / MacOS installation problem

« Last post by RagnarB on December 04, 2024, 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

15

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

16

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!!! 

17

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.

18

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

19

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...

20

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.