News and Announcements

No New Posts News and Announcements

All news and announcements concerning the TURBOMOLE program.

34 Posts
33 Topics

Last post by uwe
in Turbomole 7.3 released
on July 16, 2018, 04:37:46 pm

General FAQ

No New Posts General FAQ

This FAQ may help with some of the more quirky features of the program package.

16 Posts
16 Topics

Last post by uwe
in DFT-D3 settings compared...
on October 18, 2011, 10:12:18 am

Installation and usage of TURBOMOLE

No New Posts Installing the Program

All problems, suggestions, and issues with TURBOMOLE installation.

35 Posts
16 Topics

Last post by uwe
in Re: Add an modified XCfu...
on March 07, 2019, 09:45:56 am

No New Posts Sequential Runs

All problems, suggestions, and issues with TURBOMOLE running on single processor machines.

13 Posts
4 Topics

Last post by uwe
in Re: problem with point_c...
on December 11, 2013, 03:00:02 pm

No New Posts Parallel Runs

All problems, suggestions, and issues with TURBOMOLE running on parallel architectures.

189 Posts
67 Topics

Last post by uwe
in Re: Parallel MPI executi...
on February 22, 2019, 06:30:02 pm

No New Posts TMOLE Script

All problems, suggestions, and issues with running TURBOMOLE using the script TMOLE.

36 Posts
16 Topics

Last post by kiranb
in TMOLe mixed basis set
on April 20, 2018, 09:09:19 pm

TURBOMOLE Modules

No New Posts Define

Questions, problems, suggestions concerning the Define module.

248 Posts
87 Topics

Last post by Glxblt76
in Re: Bug in damp within D...
on April 02, 2019, 07:06:17 am

No New Posts Jobex: Structure Optimization and Molecular Dynamics

Questions, problems, suggestions concerning structure optimizations and ab Initio molecular dynamics using the Jobex script.

274 Posts
94 Topics

Last post by uwe
in Re: Geoopt of cationic m...
on March 26, 2019, 10:06:34 am

No New Posts Statpt

Questions, problems, suggestions concerning the Statpt module.

94 Posts
28 Topics

Last post by uwe
in Re: Hessian update metho...
on November 16, 2018, 10:54:51 am

No New Posts Relax

Questions, problems, suggestions concerning the Relax module.

42 Posts
9 Topics

Last post by inozerox
in Re: JOBBSSE and constrai...
on June 11, 2016, 11:21:15 am

No New Posts Ridft, Rdgrad, Dscf, Grad

Questions, problems, suggestions concerning Hartree-Fock and DFT calculations using the Ridft, Rdgrad, Dscf, and Grad modules.

312 Posts
111 Topics

Last post by antti_karttunen
in Re: Cu2+ Ion Energy
on June 09, 2018, 10:06:26 pm

No New Posts Riper

Questions, problems, suggestions concerning molecular and periodic DFT calculations using the Riper module.

51 Posts
14 Topics

Last post by Marek Sierka
in Re: Convergence problem
on March 15, 2019, 11:37:10 pm

No New Posts Escf and Egrad

Questions, problems, suggestions concerning Hartree-Fock and DFT response calculations: stability, dynamic response properties, and excited states

176 Posts
71 Topics

Last post by rvaliev
in the units of NACME in eg...
on April 02, 2019, 10:46:52 am

No New Posts Rirpa

Questions, problems, suggestions concerning the Rirpa module.

1 Posts
1 Topics

Last post by jeb
in Effective Core Potential...
on April 20, 2013, 07:37:55 pm

No New Posts Ricc2

Questions, problems, suggestions concerning second-order approximate coupled-cluster (CC2) calculations using the Ricc2 module.

424 Posts
128 Topics

Last post by Arnim
in Re: Negative excitation ...
on January 21, 2019, 10:12:28 am

No New Posts ccsdf12

Questions, problems and suggestions concerning the CCSD(F12) and CCSD(F12)(T) code

6 Posts
3 Topics

Last post by tonyst
in cbas for uranium
on February 19, 2018, 01:51:01 pm

No New Posts pnoccsd

Question, problems and suggestions concerning the PNO-MP and PNO-CC code

0 Posts
0 Topics

No New Posts Mpgrad and Rimp2

Questions, problems, suggestions concerning second-order Møller-Plesset perturbation theory calculations using Mpgrad and Rimp2 modules.

72 Posts
20 Topics

Last post by christof.haettig
in Re: RIMP2-wavefunction
on September 25, 2015, 07:52:51 pm

No New Posts Aoforce and Numforce

Questions, problems, suggestions concerning calculations of vibrational frequencies and infrared spectra using the Aoforce and Numforce modules.

367 Posts
98 Topics

Last post by Arnim
in Re: Vibrational spectrum...
on January 08, 2018, 03:17:43 pm

No New Posts Mpshift

Questions, problems, suggestions concerning calculations of NMR shieldings using the Mpshift module.

37 Posts
10 Topics

Last post by uwe
in Re: NICS using a hybrid ...
on January 10, 2019, 10:31:25 pm

No New Posts Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools

Questions, problems, suggestions concerning molecular properties, wavefunction analysis, and interfaces to visualization tools.

216 Posts
76 Topics

Last post by sheidrich
in Re: Cube file export: er...
on May 23, 2019, 05:21:46 pm

No New Posts MoleControl

Questions, problems, suggestions concerning MoleControl which runs and controls Turbomole jobs using Python scripts.

0 Posts
0 Topics

No New Posts Treatment of Solvation Effects with COSMO

Questions, problems, suggestions concerning treatment of solvation effects with COSMO.

119 Posts
42 Topics

Last post by cneiss
in Dummy atoms and COSMO
on March 08, 2019, 11:44:47 am

TmoleX - Graphical User Interface

No New Posts Installation problems

Board to describe and discuss problems during installation of TmoleX on Linux and Windows systems

10 Posts
4 Topics

Last post by uwe
in Re: TmoleX 4.2 (Windows)...
on September 22, 2016, 10:41:59 am

No New Posts TmoleX - general topics

Everything but installation problems with TmoleX

75 Posts
25 Topics

Last post by Desang
in Re: Forgot to activate c...
on February 13, 2019, 09:29:28 pm

Forum General

No New Posts TURBOMOLE Forum General

General remarks and suggestions concerning the TURBOMOLE Forum.

73 Posts
22 Topics

Last post by inozerox
in Some doubts related with...
on February 13, 2018, 03:48:31 am

No New Posts Miscellaneous

All questions that do not fit into the above categories.

240 Posts
87 Topics

Last post by Desang
in Re: Molecular simulation...
on February 13, 2019, 09:17:34 pm

Privacy Policy

No New Posts Privacy Policy

Privacy Policy of the Turbomole Users Forum

1 Posts
1 Topics

Last post by turbomaster
in Privacy Policy of the TU...
on May 23, 2018, 05:14:46 pm

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Re: Cube file export: erroneous shift? by sheidrich (Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools)
May 23, 2019, 05:21:46 pm
Re: Cube file export: erroneous shift? by uwe (Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools)
May 22, 2019, 04:18:13 pm

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