[Pw_forum] Single molecules under high pressure-reg

[Lorenzo Paulatto]

On Friday, March 10, 2017 9:50:06 AM CET Yedu Kondalu wrote:
> Can some body suggest me to carry out the high pressure calculations for
> single molecules ?

What do you mean by high pressur of single molecules?

If the molecules are still in a gas phase, then the effect is almost 
exclusively thermodynamics; on the other if the pressure is high enough that 
the molecules aggregate as a crystal, then it is a crystal and should be 
thretaed as such.

hth

-- 
Dr. Lorenzo Paulatto 
IdR @ IMPMC -- CNRS & Université Paris 6
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