Author Topic: Forgot to activate cosmo file generation  (Read 435 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

Desang

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Re: Forgot to activate cosmo file generation
« Reply #2 on: January 28, 2019, 10:26:31 am »
Thanks uwe.

I reran the geometry optimization with cosmo, but this time I overlooked the column to key in the file name... I ended up having the same filename for different compounds as 'out'. I tried to change the cosmo file name in my save directory, but after that the cosmo button became grey, and I couldn't view the cosmo file anymore.

Could you please advise a solution to this?

Thanks =)

uwe

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Re: Forgot to activate cosmo file generation
« Reply #3 on: January 28, 2019, 03:47:05 pm »
Hi,

did you get an out.cosmo file or an out.ccf file?

To automatically rename the out.cosmo files to those of the job names, please create a new batch job (second icon or file menu), add all molecules you want to have cosmo files of to the list in the geometry menu (use the Add Molecule button or add a SMILES code). You can edit the name of the molecules in the table, those names will be used for the renaming of the cosmo files too.

Then select a job template which generates the COSMO files (Click on the 'Choose Job Template' button, select 'Default COSMOtherm Job Templates' and then the one you need, e.g. COSMO-BP-TZVP). Apply the job template (click on the red button), then start the job on the local or on a remote machine.

After the job has run,  and if you have multiple molecules and thus cosmo files, just switch to the Results panel (should be done automatically, and make sure you have selected the batch job in the job tree, not an individual sub-job or molecule) - there you will find the button 'Export COSMO_TZVP files').

If you have just one job or just one molecule in the batch job, please use the Results menu and select 'Export for COSMOtherm'.

Regards,

Uwe

Desang

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Re: Forgot to activate cosmo file generation
« Reply #4 on: February 06, 2019, 01:52:43 am »
Thanks Uwe. =)

Desang

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Re: Forgot to activate cosmo file generation
« Reply #5 on: February 13, 2019, 09:29:28 pm »
Hi.

A follow up question here. I ran the geometry optimization (with 'activate' cosmo file this time) of my molecules of interest. Then, when I was trying to get the IR spectrum (vibration frequency), the button turned grey. I could not run it.

This is not the case when I run geometry optimization (without 'activate' cosmo file). I could get the IR spectrum.

Is there anything I missed out?

Thanks~