CCL:G: runing in gaussian 09



How big is your system? 6-31G/++** seems like a whopping big basis set to me. Also for solvation studies one might first try 6-31G*, and add basis functions as seems appropriate.

John

On Wed, Sep 17, 2014 at 9:12 AM, Daniel daniel danielkimia2004*yahoo.com <owner-chemistry[A]ccl.net> wrote:
Hi,

Maybe it may help
1. I am asking weather this order is correct or not?
you can put in any order freely
2. can I use a solvent except solvents in gaussian09?
Yes, by specify the dielectric constant

Â
Daniel
Università de GenÃve, Switzerland


On Wednesday, 10 September 2014, 8:23, fateme sabzalizade fatemesabzalizade=gmail.com <owner-chemistry%ccl.net> wrote:



Sent to CCL by: "fateme sabzalizade" [fatemesabzalizade|gmail.com]
Hi friends
I am working on biomolecule intraction. I have optimized the structure of two my compound in both vacuum as well as solvent(PCM and cpcm model) using b3lyp/6-311++G** basis.for cpcm model I using syntax
# b3lyp/6-311++g** opt freq scrf=(cpcm,solvent=H2O)
I have several questions about using from Gaussian:
1. I am asking weather this order is correct or not?
2. can I use a solvent except solvents in gaussian09?
3. How I can study biomolecule intraction in natural condition?
4. How I study exchange structural?

please help me



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