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Re: Solvation models and COSMO in Firefly 8

Alex Granovsky
gran@classic.chem.msu.su


Dear Fabian,

I'm sorry for delay with my reply. I had very tight schedule last days.

Firefly v. 8.0.0 introduces new PCM-related keywords:

 $PCM pcmtyp= xcpcm= ixpcm=

PCMTYP can be either DPCM or CPCM.

XCPCM is the X in expression f(epsilon) = (epsilon-1)/(epsilon+X)
which is the CPCM and COSMO scaling factor. The default is XCPCM=0.0
(CPCM model). For COSMO, use XCPCM=0.5

IXPCM=2 activates our Firefly-specific, fully variational DPCM and CPCM models.

Kind regards,
Alex Granovsky


Firefly v. 8.0.0 includes CPCM model. It cam be  


On Tue Dec 4 '12 8:47pm, Fabian wrote
-------------------------------------
>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.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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