News and Announcements

No New Posts News and Announcements

All news and announcements concerning the TURBOMOLE program.

30 Posts
29 Topics

Last post by uwe
in Useful utilities for or ...
on November 18, 2016, 11:46:51 am

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.

30 Posts
14 Topics

Last post by mwbtm
in Xcfun
on April 10, 2017, 11:50:52 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.

184 Posts
66 Topics

Last post by christof.haettig
in Re: Overall Speed-Up usi...
on October 01, 2015, 10:43:54 am

No New Posts TMOLE Script

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

35 Posts
15 Topics

Last post by uwe
in Re: PES scans while keep...
on December 17, 2013, 09:03:01 pm

TURBOMOLE Modules

No New Posts Define

Questions, problems, suggestions concerning the Define module.

213 Posts
76 Topics

Last post by Arnim
in Re: How to use "scanprep...
on May 16, 2017, 04:21:20 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.

267 Posts
91 Topics

Last post by payelsahu
in QMMM optimization using ...
on April 20, 2017, 08:58:09 am

No New Posts Statpt

Questions, problems, suggestions concerning the Statpt module.

88 Posts
25 Topics

Last post by eedler
in Re: asterisks in definit...
on October 12, 2015, 01:22:25 pm

No New Posts Relax

Questions, problems, suggestions concerning the Relax module.

42 Posts
9 Topics

Last post by inozerox
in Re: JOBBSSE and constrai...
on June 11, 2016, 11:21:15 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.

301 Posts
107 Topics

Last post by Wook
in Re: Unrestricted DFT in ...
on March 27, 2017, 02:52:24 am

No New Posts Riper

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

23 Posts
8 Topics

Last post by turbomaster
in Re: density of states wi...
on February 10, 2017, 12:42:53 am

No New Posts Escf and Egrad

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

170 Posts
65 Topics

Last post by Xiaoyan
in calculated oscillator st...
on September 21, 2016, 10:43:17 am

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.

406 Posts
122 Topics

Last post by Jerry
in Re: ricc2/mp2 job crashe...
on May 01, 2017, 05:09:19 pm

No New Posts ccsdf12

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

5 Posts
2 Topics

Last post by Punix
in Re: restart of a ccsd(t)...
on March 13, 2017, 09:52:14 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.

72 Posts
20 Topics

Last post by christof.haettig
in Re: RIMP2-wavefunction
on September 25, 2015, 07:52:51 pm

No New Posts Aoforce and Numforce

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

350 Posts
93 Topics

Last post by christof.haettig
in Re: Got two imaginary vi...
on March 21, 2017, 11:43:00 am

No New Posts Mpshift

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

33 Posts
9 Topics

Last post by christof.haettig
in Re: Supported functional...
on October 01, 2015, 11:04:46 am

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.

199 Posts
70 Topics

Last post by christof.haettig
in Re: Question about the o...
on November 17, 2016, 05:21:19 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.

115 Posts
40 Topics

Last post by guo.chen
in Re: Plotting COSMO cavit...
on November 11, 2016, 01:46:42 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

66 Posts
23 Topics

Last post by drTCPC
in Re: MO Visualisation Cut...
on April 25, 2017, 05:48:00 pm

Forum General

No New Posts TURBOMOLE Forum General

General remarks and suggestions concerning the TURBOMOLE Forum.

60 Posts
19 Topics

Last post by tigger10
in scratch folders are dele...
on May 18, 2017, 06:56:25 am

No New Posts Miscellaneous

All questions that do not fit into the above categories.

230 Posts
83 Topics

Last post by inozerox
in Re: Problems with TURBOM...
on May 10, 2017, 06:30:39 pm

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