News and Announcements

No New Posts News and Announcements

All news and announcements concerning the TURBOMOLE program.

33 Posts
32 Topics

Last post by turbomaster
in TURBOMOLE Users Meet Dev...
on January 30, 2018, 02:54:28 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.

33 Posts
15 Topics

Last post by mariavd
in Re: Newly installed Turb...
on September 15, 2017, 11:10:21 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.

185 Posts
66 Topics

Last post by bishwanath
in Re: problem with paralle...
on March 17, 2018, 04:26:46 pm

No New Posts TMOLE Script

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

36 Posts
16 Topics

Last post by kiranb
in TMOLe mixed basis set
on April 20, 2018, 09:09:19 pm

TURBOMOLE Modules

No New Posts Define

Questions, problems, suggestions concerning the Define module.

219 Posts
78 Topics

Last post by uwe
in Re: Turbomole parallel e...
on February 01, 2018, 03:56:34 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.

270 Posts
93 Topics

Last post by uwe
in Re: Why not optimized ge...
on September 29, 2017, 12:07:15 pm

No New Posts Statpt

Questions, problems, suggestions concerning the Statpt module.

92 Posts
27 Topics

Last post by jkirk
in jobex -trans failure aft...
on October 10, 2017, 03:04:43 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.

310 Posts
110 Topics

Last post by saleheen_noman
in Re: SCF Iterations in TU...
on May 04, 2018, 06:56:01 pm

No New Posts Riper

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

29 Posts
10 Topics

Last post by turbomaster
in Re: Plotting orbitals no...
on October 27, 2017, 07:24:01 am

No New Posts Escf and Egrad

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

173 Posts
68 Topics

Last post by marcen
in Subsequent Escf runs - H...
on March 14, 2018, 10:56:15 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.

422 Posts
127 Topics

Last post by lasermichel
in Geometry optimization of...
on April 20, 2018, 01:19:24 pm

No New Posts ccsdf12

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

6 Posts
3 Topics

Last post by tonyst
in cbas for uranium
on February 19, 2018, 01:51:01 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.

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.

367 Posts
98 Topics

Last post by Arnim
in Re: Vibrational spectrum...
on January 08, 2018, 03:17:43 pm

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.

118 Posts
41 Topics

Last post by simon
in Re: Non-real instabiliti...
on March 29, 2018, 04:28:29 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

69 Posts
24 Topics

Last post by uwe
in Re: GUI and usability
on February 20, 2018, 11:48:33 am

Forum General

No New Posts TURBOMOLE Forum General

General remarks and suggestions concerning the TURBOMOLE Forum.

73 Posts
22 Topics

Last post by inozerox
in Some doubts related with...
on February 13, 2018, 03:48:31 am

No New Posts Miscellaneous

All questions that do not fit into the above categories.

237 Posts
86 Topics

Last post by jfurness
in Plotting Orbital Kinetic...
on March 09, 2018, 06:54:33 pm

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TURBOMOLE Users Forum - Info Center

Recent Posts Recent Posts

Re: SCF Iterations in TURBOMOLE 7.2 by saleheen_noman (Ridft, Rdgrad, Dscf, Grad)
May 04, 2018, 06:56:01 pm
Re: SCF Iterations in TURBOMOLE 7.2 by uwe (Ridft, Rdgrad, Dscf, Grad)
May 04, 2018, 11:02:52 am

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