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FAQ & common problems - start here
The most common problems, answered. Read these first.

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Last post: October 18, 2011, 10:12:18 AM DFT-D3 settings compared... by uwe

News & announcements
New releases and forum news.

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Topics: 44

Last post: July 18, 2026, 12:22:03 PM TURBOMOLE 8.0 manual now... by turbomaster

Installing & running TURBOMOLE

Installation, licensing & test suite
Installing, licensing, and the TTEST test suite.

Posts: 58
Topics: 24

Last post: September 02, 2026, 11:25:20 AM License file location by stefan.wolfsheimer

Parallel execution, memory & performance (MPI, SMP, GPU)
MPI and SMP setup, job scripts, scaling, memory settings.

Posts: 217
Topics: 73

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

Running calculations

Setting up a calculation: input, basis sets & coordinates (define, TMOLE, x2t)
define, basis sets and ECPs, coordinates, symmetry, file formats.

Posts: 344
Topics: 116

Last post: July 28, 2026, 10:07:41 PM Re: Error basis set for ... by yannickf

DFT & Hartree-Fock calculations (ridft, dscf, rdgrad, grad)
SCF energies and gradients, functionals, dispersion, grids, RI, convergence.

Posts: 431
Topics: 147

Last post: August 16, 2026, 06:59:11 PM Re: Broken-Symmetry DFT ... by arturosauza

Correlated methods: MP2, CC2, CCSD, RPA (ricc2, rimp2, mpgrad, ccsdf12, pnoccsd, rirpa)
MP2, SCS-MP2, CC2, ADC(2), CCSD(T), F12, PNO methods and RPA.

Posts: 611
Topics: 192

Last post: March 26, 2026, 09:22:08 PM Total CC nergy of an exc... by shafikoff16

Geometry optimization, transition states & MD (jobex, statpt, relax, jobbsse)
Optimizations, constraints and scans, transition states, BSSE, MD.

Posts: 483
Topics: 158

Last post: May 06, 2026, 02:56:39 PM Re: structure optimisati... by acd81

Excited states & response properties (escf, egrad)
TDDFT excitations, excited-state gradients, GW/BSE. CC2 excited states: see Correlated methods.

Posts: 281
Topics: 100

Last post: June 11, 2026, 11:27:08 PM Re: SOCME Implementation... by imamchenko

Vibrational frequencies, IR/Raman & thermochemistry (aoforce, NumForce, freeh)
Second derivatives, IR and Raman, imaginary modes, ZPE, freeh.

Posts: 420
Topics: 114

Last post: September 10, 2025, 05:34:52 PM Re: Speeding up NumForce... by ccamacho

NMR & magnetic properties (mpshift)
Chemical shieldings and shifts, NICS.

Posts: 38
Topics: 10

Last post: September 13, 2025, 11:32:04 PM Re: Mpshift for excited ... by yannickf

Molecular properties, wavefunction analysis & visualisation (proper, moloch)
Population analysis, densities, orbital plots, cube/molden/wfn export.

Posts: 291
Topics: 100

Last post: April 11, 2026, 02:44:44 AM Re: population analysis ... by shafikoff16

Solvation & embedding (COSMO)
COSMO and COSMO-RS, cavities, solvated optimizations and frequencies.

Posts: 154
Topics: 51

Last post: May 25, 2026, 02:25:41 PM Re: PTED-COSMO-CC2 gradi... by marand

Periodic & solid-state systems (riper)
Unit cells, k-points, periodic optimizations, band structures, PEECM.

Posts: 91
Topics: 28

Last post: August 14, 2025, 01:44:33 PM Re: Hybrid functional us... by uwe

TmoleX graphical interface

TmoleX graphical interface - installation & usage
Installing and using the graphical interface.

Posts: 146
Topics: 47

Last post: July 17, 2026, 02:52:49 PM Re: problem with angle s... by uwe

Forum

General discussion & anything else
Anything that does not fit above, plus forum feedback.

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Topics: 132

Last post: November 13, 2025, 07:57:04 PM Re: Velocity/Length Gaug... by uwe

Privacy policy
How this forum handles your data.

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Last post: May 23, 2018, 05:14:46 PM Privacy Policy of the TU... by turbomaster

TURBOMOLE Users Forum - Info Center

Recent posts

Message Author Board Date
License file location stefan.wolfsheimer Installation, licensing & test suite September 02, 2026, 11:25:20 AM
Re: Broken-Symmetry DFT calculations in Metal Complexes. arturosauza DFT & Hartree-Fock calculations (ridft, dscf, rdgrad, grad) August 16, 2026, 06:59:11 PM

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