On 20/02/2012 2:23 AM, bipin singh wrote:
Hello,
Thanks for reply.
As given in the manual, If we give DispCorr=EnerPres it will apply
long range dispersion corrections for Energy and Pressure.
But I don't know whether it is logical to apply this during energy minimization.
Manual 4.8 sets out some conditions for its use. It is likely from the
nature of EM that it doesn't matter either way.
Mark
On Sun, Feb 19, 2012 at 20:20, Mark Abraham<mark.abra...@anu.edu.au> wrote:
On 19/02/2012 11:21 PM, bipin singh wrote:
Hello,
Please let me know, Whether it is correct to use DispCorr=EnerPres
during energy minimization.
What does it do?
Mark
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