Members: 1065  •  Posts: 3621  •  Topics: 1266

News and Announcements

No New Posts News and Announcements

All news and announcements concerning the TURBOMOLE program.

42 Posts
40 Topics

Last post by uwe
in TURBOMOLE V7.7 released
on April 25, 2023, 04:43:21 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.

211 Posts
71 Topics

Last post by uwe
in Re: TURBOMOLE + Slurm 22...
on March 07, 2023, 11:20:21 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.

275 Posts
94 Topics

Last post by antti_karttunen
in Re: Automatimg Define
on May 20, 2023, 11:27:39 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.

304 Posts
106 Topics

Last post by Arnim
in Re: Visualization of tra...
on January 13, 2023, 11:19:55 AM

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.

365 Posts
129 Topics

Last post by JakubV
in Re: Problem with mpsts-n...
on February 18, 2023, 02:10:36 AM

No New Posts Riper

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

68 Posts
21 Topics

Last post by paras18
in how to perform MO popula...
on March 27, 2023, 12:38:32 PM

No New Posts Escf and Egrad

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

238 Posts
87 Topics

Last post by Pingping
in Re: Egrad
on March 24, 2023, 04:54:41 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.

459 Posts
147 Topics

Last post by dojha
in Usage of momdrv in ricc2...
on January 04, 2023, 02:46:47 AM

No New Posts ccsdf12

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

18 Posts
8 Topics

Last post by Arnim
in Re: KS-CCSD, KS-CCSD(F12...
on May 16, 2023, 12:10:06 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.

404 Posts
108 Topics

Last post by KrisR
in aoforce and lh14t-calpbe
on April 13, 2023, 02:15:14 PM

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.

257 Posts
91 Topics

Last post by Dempsey
in Re: Mulliken Populations...
on May 31, 2023, 12:33:41 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.

133 Posts
47 Topics

Last post by marand
in Re: Dummy atoms and COSM...
on May 31, 2023, 10:29:29 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

109 Posts
35 Topics

Last post by uwe
in Re: why breaking of bond...
on April 18, 2023, 11:53:51 PM

Forum General

No New Posts TURBOMOLE Forum General

General remarks and suggestions concerning the TURBOMOLE Forum.

74 Posts
25 Topics

Last post by ym21d@fsu.edu
in Turbomole and CREST to f...
on January 25, 2023, 09:10:49 PM

No New Posts Miscellaneous

All questions that do not fit into the above categories.

257 Posts
96 Topics

Last post by uwe
in Re: Proper cuts off (spi...
on May 01, 2023, 07:39:51 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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Recent Posts Recent Posts

Re: Mulliken Populations and Orbital Contributions by Dempsey (Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools)
May 31, 2023, 12:33:41 PM
Re: Dummy atoms and COSMO - any changes from 2019? by marand (Treatment of Solvation Effects with COSMO)
May 31, 2023, 10:29:29 AM

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