Members: 1008  •  Posts: 3437  •  Topics: 1207

News and Announcements

No New Posts News and Announcements

All news and announcements concerning the TURBOMOLE program.

40 Posts
38 Topics

Last post by uwe
in Re: TURBOMOLE 7.5.1 rele...
on August 10, 2021, 12:41:38 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.

38 Posts
17 Topics

Last post by prasanta13
in Re: problem in installat...
on August 07, 2021, 05:21:09 PM

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.

198 Posts
69 Topics

Last post by saikat403
in Re: SLURM multinode para...
on September 21, 2021, 06:55:02 PM

No New Posts TMOLE Script

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

38 Posts
17 Topics

Last post by uwe
in Re: Set charge of molecu...
on October 27, 2020, 05:09:15 PM

TURBOMOLE Modules

No New Posts Define

Questions, problems, suggestions concerning the Define module.

260 Posts
90 Topics

Last post by uwe
in Re: Is it possible to in...
on September 15, 2021, 04:42:41 PM

No New Posts Jobex: Structure Optimization and Molecular Dynamics

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

298 Posts
102 Topics

Last post by martijn
in Re: ERROR in convgrep st...
on November 23, 2021, 11:44:57 PM

No New Posts Statpt

Questions, problems, suggestions concerning the Statpt module.

99 Posts
31 Topics

Last post by ztehrani
in Re: geometry optimizatio...
on October 29, 2020, 06:48:38 AM

No New Posts Relax

Questions, problems, suggestions concerning the Relax module.

40 Posts
9 Topics

Last post by gunnar.schmitz
in Re: JOBBSSE and constrai...
on February 04, 2020, 10:04:33 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.

340 Posts
122 Topics

Last post by prasanta13
in Obtain exchange energy f...
on November 10, 2021, 07:33:49 AM

No New Posts Riper

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

59 Posts
18 Topics

Last post by Marek Sierka
in Re: Sublimation enthalpy...
on October 10, 2020, 04:17:04 PM

No New Posts Escf and Egrad

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

231 Posts
85 Topics

Last post by martijn
in Re: Symmetry breaking in...
on September 23, 2021, 11:10:58 PM

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.

454 Posts
143 Topics

Last post by vvallet
in Are two-component RIMP2-...
on October 05, 2021, 04:21:21 PM

No New Posts ccsdf12

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

14 Posts
5 Topics

Last post by Arnim
in Re: Number of "start occ...
on June 22, 2021, 02:20:27 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.

76 Posts
21 Topics

Last post by Arnim
in Re: jobbsse with rimp2
on October 01, 2020, 03:31:19 PM

No New Posts Aoforce and Numforce

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

396 Posts
105 Topics

Last post by antti_karttunen
in Re: NumForce module with...
on November 23, 2021, 09:28:15 PM

No New Posts Mpshift

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

27 Posts
6 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.

236 Posts
85 Topics

Last post by max_sam
in QTAIM for periodic calcu...
on December 02, 2021, 04:59:06 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.

124 Posts
44 Topics

Last post by sringe
in Implicit solvation in pe...
on July 26, 2021, 04:26:06 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

85 Posts
29 Topics

Last post by prasanta13
in Unstable TMolex Client
on August 17, 2021, 12:46:04 PM

Forum General

No New Posts TURBOMOLE Forum General

General remarks and suggestions concerning the TURBOMOLE Forum.

70 Posts
23 Topics

Last post by Arnim
in Re: DRC -i with RI-MP2
on November 12, 2019, 11:18:23 AM

No New Posts Miscellaneous

All questions that do not fit into the above categories.

229 Posts
89 Topics

Last post by jad1507
in Alternate SCF algorithms...
on May 07, 2021, 12:05:20 PM

Privacy Policy

No New Posts Privacy Policy

Privacy Policy of the Turbomole Users Forum

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1 Topics

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

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