I want to know the command for using the mixture solvent in Gaussian 09.
Dear Amir,
To the best of my knowledge, there is no way to specify it in Gaussian explicitly. But you can try to calculate the dielectric constant (known as relative permittivity) of your solvent mixture and specify it using SCRF(Read) option for PCM model. For SMD model input is much broader.
Honestly, I assume that the most reasonable option is to neglect presence of water and proceed only with ACN which is recognizable by Gaussian.
Hope it helps.
Best, Nikita.
Not possible I'm afraid. You'll be wanting a license to COSMO-RS or ADF
Are there other possibility rather than of ADF or COSMO-RS? Open source or free of charge or academic license....
Amir Lashgari , many researchers similar question, no one know the answer of this question.
To reiterate, solvent mixtures are not straightforward to define using e.g. Gaussian. The only "mixtures" that are included by default (with SMD) are cis/trans-decalin, cis/trans-N-methyl formamide, and a mixture of o/m/p-xylenes.
If you did want to define a new solvent, you will require some experimental macroscopic (e.g., bulk dielectric constant, index of refraction and surface tension) and some molecular descriptors (https://gaussian.com/smdtip/), but I doubt whether that data is easy to come by in most cases for a mixture.
As suggested above, you might try calculating in pure acetonitrile, particularly if you have experimental data for that medium.
If you really need to look at a mixture, a possible open source alternative would be UNIFAC or COSMO-SAC: https://pubs.acs.org/doi/full/10.1021/acs.iecr.7b01360
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