Feature Request: Allow for specification of electronic temperature

[heindelj]

For some systems, especially containing highly-charged ions, xtb struggles to converge the SCF with the default electronic temperature of 300K. If there were a command-line switch to specify a higher electronic temperature, this would enable ensemble searches in non-covalent mode with higher-chareged cations and could likely be useful in other contexts as well.

[pprcht]

Hi, you can already do that via input files (the same as specifying constraints using --cinp). It needs to go in the $scc block with temp=

[github-actions[bot]]

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