Members: 1114  •  Posts: 3832  •  Topics: 1327

News and Announcements

No New Posts News and Announcements

All news and announcements concerning the TURBOMOLE program.

43 Posts
41 Topics

Last post by uwe
in TURBOMOLE V7.8 released
on January 16, 2024, 02:13:33 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.

39 Posts
18 Topics

Last post by Zeersiri
in Compilation with differe...
on April 03, 2024, 01:27:05 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.

217 Posts
73 Topics

Last post by uwe
in Re: Can turbomole run wi...
on April 05, 2024, 04:59:12 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.

278 Posts
95 Topics

Last post by Michael_Patzschke
in Re: Ired crashes define
on October 12, 2023, 06:57:32 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.

311 Posts
109 Topics

Last post by uwe
in Re: x2t works incorrectl...
on June 09, 2024, 09:07:45 PM

No New Posts Statpt

Questions, problems, suggestions concerning the Statpt module.

103 Posts
32 Topics

Last post by jmkormanik
in Re: statpt - geoired.f: ...
on April 09, 2024, 10:29:54 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.

406 Posts
139 Topics

Last post by rusakov
in Re: D4 - Edisp /kcal,a...
on July 03, 2024, 06:35:23 PM

No New Posts Riper

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

85 Posts
26 Topics

Last post by manas.sharma
in Re: Is it possible to sp...
on November 28, 2023, 10:40:21 AM

No New Posts Escf and Egrad

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

252 Posts
93 Topics

Last post by Helph
in Re: egrad density differ...
on April 15, 2024, 09:39:25 AM

No New Posts Rirpa

Questions, problems, suggestions concerning the Rirpa module.

5 Posts
2 Topics

Last post by yannickf
in Re: how to use sigma fun...
on January 12, 2024, 12:21:10 PM

No New Posts Ricc2

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

486 Posts
150 Topics

Last post by christof.haettig
in Re: spin orbit coupling ...
on March 24, 2024, 05:42:42 PM

No New Posts ccsdf12

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

31 Posts
12 Topics

Last post by christof.haettig
in Re: (T) bit of CCSD(T) c...
on March 24, 2024, 05:23:02 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.

413 Posts
112 Topics

Last post by uwe
in Re: Speeding up NumForce...
on October 06, 2024, 01:16:44 AM

No New Posts Mpshift

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

31 Posts
7 Topics

Last post by uwe
in Re: new $nics keyword
on May 10, 2023, 07:12:20 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.

280 Posts
97 Topics

Last post by marand
in Bond orders based on the...
on August 22, 2024, 11:30:22 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.

145 Posts
49 Topics

Last post by christof.haettig
in Re: Dummy atoms and COSM...
on March 24, 2024, 05:53:48 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

114 Posts
38 Topics

Last post by uwe
in Re: RICC2 NTOs visualiza...
on June 21, 2024, 05:01:44 PM

Forum General

No New Posts TURBOMOLE Forum General

General remarks and suggestions concerning the TURBOMOLE Forum.

78 Posts
27 Topics

Last post by christof.haettig
in Re: Two-photon absorptio...
on March 24, 2024, 04:48:49 PM

No New Posts Miscellaneous

All questions that do not fit into the above categories.

277 Posts
102 Topics

Last post by antti_karttunen
in Re: joining coord files
on June 04, 2024, 09:32:02 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: Speeding up NumForce with Parallel Single Points? by uwe (Aoforce and Numforce)
October 06, 2024, 01:16:44 AM
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October 05, 2024, 10:39:35 PM

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