Interface to the Turbomole computational chemistry package (www.turbomole-gmbh.com, commercial software). Turbomole provides very fast implementation of DFT and wavefunction methods.

Warning

Construction of the inputs for turbomole is difficult and problems may appear when moving to different version of turbomole. Moreover, some problems may get unnoticed as the calculation can run successfully, ignoring some part of the input. It is recommended to check the turbomole outputs manually for each type of calculation before production calculations.

News

Jan 2019: Several keywords for configuring turbomole (turbomole_bin_dir_*) were removed, as they were not used for some time. If you have these in your config file, Cuby will complain about it – it is safe to remove them.

Memory specification

Turbomole does use a limit on memory that is allocated. Rather than that, the size of a core memory allocated in advance for some data is specified, and the remaining memory is allocated dynamically. To make this scheme compatible with cuby, the mem keyword is used to specify the size of the memory available on the node, and keyword mem_core specifies the percentage of core memory reserved. Keywords mem_core_scf and mem_core_correlation provide a finer control, overriding the value of mem_core if set.

In versions prior 7.3, specifying the size of core memory for parallel calculations was a mess (it was not clear in which case memory per node or per core should be specified). Generally, cuby uses memory per node, and attempts to convert it to the value turbomole expects, but this may not be correct for each version of turbomole. In Turbomole 7.3, all memory can be defined as per node what removes any ambiguity, and cuby uses this option.

COSMO-RS calculations

Cuby interfaces also the COSMO-RS software that provides advanced method for calculation of solvation free energies on the basis of COSMO calculations in turbomole. For now, the interface supports only BP/def2-TZVPD level of calculation and a single solvent, water. An example is provided below (Example 5).