TURBOMOLE

Software Summary

Mesabi

Default Module: 

7.1_mpi

Other Modules Available: 

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

Last Updated On: 

Tuesday, August 29, 2023

Mesabi K40

Default Module: 
Other Modules Available: 
Last Updated On: 

Mangi

Default Module: 
7.1_mpi
Other Modules Available: 

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

Last Updated On: 

Tuesday, August 29, 2023

Mangi v100

Default Module: 
Other Modules Available: 
Last Updated On: 

NICE

Default Module: 
Other Versions Available: 
Last Updated On: 
Last Updated On: 

Tuesday, August 29, 2023

Support Level: 
Secondary Support
Software Access Level: 
Open Access
Software Categories: 
Electronic Structure
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.

Software Documentation

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