Author Topic: Forgot to activate cosmo file generation  (Read 78 times)

Desang

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Forgot to activate cosmo file generation
« on: January 02, 2019, 09:15:22 pm »
Hi there. I'm a new user of turbomole. I'm just wondering if there is an easy way to create cosmo files after geometry optimisation of compounds has been completed? Rather than rerun the same job again. Thanks~

uwe

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Re: Forgot to activate cosmo file generation
« Reply #1 on: January 03, 2019, 12:11:35 pm »
Hi,

if you optimize the geometry without cosmo you will get the structure of the ground state minimum in gas phase. Running a single-point energy calculation with cosmo (just switch on cosmo and run ridft or start in TmoleX a "Single Point -> Energy & Gradient (ground state)" calculation) will result in a cosmo file, but at the gas phase minimum.

I'd recommend to rerun a geometry optimization with cosmo to make sure to get the correct minimum structure and energy with cosmo. It should not take too many geometry cycles - and if it does, you are far from the cosmo minimum and therefore a geometry optimization was needed anyway.

Regards,

Uwe