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How to calculate molecule energy in solvent??

  • dmsamosvat
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3 years 6 months ago #1104 by dmsamosvat
How to calculate molecule energy in solvent?? was created by dmsamosvat
Hello!
I need to calculate energy of molecule in solvent. I have MRCC compiled with PCM. Which keywords i need to calculate in water (as i know is pcm=water) and lipidium (dielectric epsilon=10?????).
How to setup solvent dielectric epsilon??

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  • kallay
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3 years 6 months ago #1105 by kallay
Replied by kallay on topic How to calculate molecule energy in solvent??
To use a solvent other than the default ones, you should set PCM=Explicit . Then you can set the parameters for your solvent manually using the PCM_* keywords (see the mrcc manual). E.g., the permittivity of the medium can be set by PCM_Green_Eps. See the PCMSolver manual for a detailed description of these keywords:
pcmsolver.readthedocs.io/en/stable/users...ium-section-keywords
Best regards,
Mihaly Kallay

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