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Solvation models and COSMO in Firefly 8

Fabian
mail@fabian-weber.eu


Dear all, dear professor Granovsky,

in a post 1.5 years ago it was announced that Firefly 8 will contain "initial steps towards COSMO and variants of PCM other than DPCM":
http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea909bHW-7873-983-00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea909bHW-7873-983-00.htm

In the same thread I read that at this time COSMO was not available.

Can the latest version of Firefly 8 do COSMO - or similar - calculations, and what keywords do I need to invoke COSMO?

Or a more general question: Which kinds of PCM calculations can the latest version of Firefly do, which are the best, and which keywords do I need?

(I'm doing calculations on Caesium-Enolates and I'd like to calculate the solvation in CH2Cl2. With ORCA I found that solvation may change as much as 13 kcal/mol in my reaction using COSMO-BP86/TZVP calculations. For many reasons I'd like to use Firefly instead of ORCA and therefore I need a solvation model in Firefly.)

Best regards,

Fabian


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