Members: 1036  •  Posts: 3542  •  Topics: 1241

News and Announcements

No New Posts News and Announcements

All news and announcements concerning the TURBOMOLE program.

41 Posts
39 Topics

Last post by uwe
in TURBOMOLE V7.6 released
on February 21, 2022, 08:31:28 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.

201 Posts
70 Topics

Last post by thda0531
in Re: TURBOMOLE v7.6: ricc...
on August 11, 2022, 12:20:50 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.

273 Posts
93 Topics

Last post by Taylar
in EHT: Wurtzite GaP is ope...
on April 04, 2022, 04:24:11 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.

300 Posts
104 Topics

Last post by Dempsey
in Gradient Convergence Con...
on April 07, 2022, 12:16:05 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.

362 Posts
128 Topics

Last post by mradon
in Re: Manualy define DFT-D...
on May 16, 2022, 12:30:38 PM

No New Posts Riper

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

61 Posts
20 Topics

Last post by alainC
in Elastic stress tensor ca...
on September 07, 2022, 09:26:30 PM

No New Posts Escf and Egrad

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

233 Posts
86 Topics

Last post by JohnZhou_case
in How to switch off the XC...
on April 18, 2022, 09:10:23 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.

458 Posts
146 Topics

Last post by mehboob
in First hyperpolarizabilit...
on August 17, 2022, 03:44:38 PM

No New Posts ccsdf12

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

16 Posts
7 Topics

Last post by prasanta13
in There is at least one po...
on June 14, 2022, 08:00:42 AM

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.

403 Posts
107 Topics

Last post by mariavd
in Testing aoforce on one c...
on September 01, 2022, 09:23:59 AM

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.

254 Posts
90 Topics

Last post by t-iwasa
in transdens
on September 15, 2022, 10:38:37 AM

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.

130 Posts
46 Topics

Last post by marand
in Re: SCF convergence prob...
on September 26, 2022, 11:29:10 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

97 Posts
30 Topics

Last post by KrisR
in Re: error in Transition ...
on September 07, 2022, 02:43:20 PM

Forum General

No New Posts TURBOMOLE Forum General

General remarks and suggestions concerning the TURBOMOLE Forum.

73 Posts
24 Topics

Last post by prasanta13
in Re: Running same method ...
on June 14, 2022, 01:17:16 PM

No New Posts Miscellaneous

All questions that do not fit into the above categories.

237 Posts
91 Topics

Last post by uwe
in Re: Calculate static dip...
on March 10, 2022, 09:56:35 AM

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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