turbomole

Electronic Structure

Software Description

1

Info

Module Name

turbomole

Last Updated On

08/29/2023

Support Level

Secondary Support

Software Access Level

Open Access

Home Page

http://www.chem-bio.uni-karlsruhe.de/TheoChem/turbomole/description.html

Documentation

Software Description

TURBOMOLE is a program package for ab initio electronic structure calculations. It can carry out HF, DFT, and MP2 calculations for ground-state properties. It can also perform CIS, CIS(D) and CC2 calculations for excited-state properties.

General Linux

Below is an example of a Turbomole input file named turbo.in (file must be named turbo.in for this to work), and a PBS script to submit it to the queue. Input file:

%title

DFT geometry optimization for water

%method

GEOMY :: b-p/SVP

%charge

0

%coord

 0.00000000000000 0.00000000000000 -0.69098999073900 o

-1.46580510295113 0.00000000000000 0.34549499536950 h

 1.46580510295113 0.00000000000000 0.34549499536950 h

%end

Agate Modules

Default

7.1_mpi

Other Modules

6.6, 6.6-smp, 7.0, 7.0.1_huge_mpi, 7.0.1_huge_serial, 7.0.1_huge_smp, 7.0.1_mpi, 7.0.1_serial, 7.0.1_smp, 7.1_huge_mpi, 7.1_huge_serial, 7.1_huge_smp, 7.1_mpi, 7.1_serial, 7.1_smp, 7.2_mpi, 7.2_serial, 7.2_smp, 7.3_mpi, 7.3_serial, 7.3_smp

Mangi Modules

Default

7.1_mpi

Other Modules

6.6, 6.6-smp, 7.0, 7.0.1_huge_mpi, 7.0.1_huge_serial, 7.0.1_huge_smp, 7.0.1_mpi, 7.0.1_serial, 7.0.1_smp, 7.1_huge_mpi, 7.1_huge_serial, 7.1_huge_smp, 7.1_mpi, 7.1_serial, 7.1_smp, 7.2_mpi, 7.2_serial, 7.2_smp, 7.3_mpi, 7.3_serial, 7.3_smp

Mesabi Modules

Default

7.1_mpi

Other Modules

6.6, 6.6-smp, 7.0, 7.0.1_huge_mpi, 7.0.1_huge_serial, 7.0.1_huge_smp, 7.0.1_mpi, 7.0.1_serial, 7.0.1_smp, 7.1_huge_mpi, 7.1_huge_serial, 7.1_huge_smp, 7.1_mpi, 7.1_serial, 7.1_smp, 7.2_mpi, 7.2_serial, 7.2_smp, 7.3_mpi, 7.3_serial, 7.3_smp