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Introduction

TURBOMOLE is a fast and robust quantum chemistry program package with very efficient implementations of various computational methods (HF/DFT/MP2/CC) The outstanding features of TURBOMOLE are the superior symmetry features and fast resolution-of-the-identity (RI) techniques.

The purpose of this TURBOMOLE guide is to provide brief instructions for typical use cases of TURBOMOLE.

The Wiki also contains technical instructions for submitting TURBOMOLE jobs at Aalto CMAT clusters.

Manual and official tutorial

You can download a copy of the manual and the official tutorial from Turbomole website.

Prerequisites

You need to know the basics about using computing clusters (Linux commands, file transfers, queuing system) . Please see the page Computing Clusters at Aalto CMAT for more information.

TURBOMOLE workflows

Traditional workflow with define

The traditional TURBOMOLE workflow is as follows:

  1. A structural model (XYZ coordinates) is created with a suitable application (e.g. Jmol). 
  2. A menu-based program called define is used to create an input file called control 
  3. The input is used to run to a suitable program module of TURBOMOLE
  4. The results of the job are analyzed and visualized

TmoleX workflow

BIOVIA provides a graphical user interface TmoleX for setting up and analyzing TURBOMOLE jobs. If you want to learn to use TmoleX, please see the tutorials provided by BIOVIA.

Contents of the guide

The guide has been prepared for TURBOMOLE 7.3 (and newer). Some features highlighted here may not be available for the older versions.

Geometry optimizations and frequency calculations

Creating input files for borazine with define

Structural optimization and frequency analysis of borazine

Dealing with imaginary frequencies

An anionic system with COSMO solvent field

Property calculations

Visualization of molecular orbitals and intrinsic bond orbitals (IBO) with IboView.

Transition states

Searching for transition states

Spectroscopy

Simulating Raman spectra

Simulating NMR spectra

Excited state analysis of borazine

Analysis of excited states with Bader partitioning

Two-photon absorption

General topics

TURBOMOLE troubleshooting 

Repository of TURBOMOLE helper scripts

Some parts of this guide feature home-made scripts that are installed at our computing clusters. If you would like to use them elsewhere, you can find the scripts from this repository


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