Members: 987  •  Posts: 3392  •  Topics: 1189

News and Announcements

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All news and announcements concerning the TURBOMOLE program.

39 Posts
38 Topics

Last post by uwe
in TURBOMOLE 7.5.1 released
on March 02, 2021, 04:14:46 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.

37 Posts
17 Topics

Last post by uwe
in Re: TmoleX_unix-2021_0_1...
on May 21, 2021, 11:12:04 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.

194 Posts
68 Topics

Last post by uwe
in Re: SMP and PARNODES?
on May 21, 2021, 11:15:28 AM

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.

256 Posts
89 Topics

Last post by Scoops
in Re: heavy atoms without ...
on March 02, 2021, 12:31:33 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.

292 Posts
100 Topics

Last post by uwe
in Re: Bad to no SCF conver...
on June 08, 2021, 05:10:01 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.

335 Posts
119 Topics

Last post by chris.hol
in Re: Localized Hartree-Fo...
on April 18, 2021, 09:26:01 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

224 Posts
83 Topics

Last post by robagl9695
in Re: TDDFT Transition Dip...
on June 03, 2021, 10:28:34 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.

451 Posts
140 Topics

Last post by antti_karttunen
in Re: Large occupied - uno...
on April 08, 2021, 10:31:12 AM

No New Posts ccsdf12

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

11 Posts
5 Topics

Last post by thda0531
in Number of "start occ. tr...
on May 20, 2021, 12:59:51 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.

394 Posts
104 Topics

Last post by marand
in Re: Stubborn imaginary f...
on April 14, 2021, 11:45:54 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.

229 Posts
82 Topics

Last post by uwe
in Re: Create wfn file with...
on May 26, 2021, 05:03:58 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.

123 Posts
43 Topics

Last post by lor5
in Re: Parameterisation in ...
on April 14, 2021, 08:25:51 PM

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

84 Posts
28 Topics

Last post by Hypersphere
in Re: Add a Functional Sho...
on May 21, 2021, 12:23:57 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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