HI，Fen Hong
LYP is very different from B3LYP.And I think I can not find a good enough
functional in siesta to describe Hydrogen-bond in solvent.
Can anyone tell me what should I do?
Thanks in advance!
2010-07-05
Guangping Zhang
发件人: Fen Hong <[email protected]>
发送时间: 2010-07-05 14:42
主 题: Re: [SIESTA-L] How can I use B3LYP functionality in siesta?
收件人: [email protected]
Hi
I donot think we can use it. what we have is lyp I think
On Sat, Jul 3, 2010 at 11:14 PM, Guangping Zhang <[email protected]> wrote:
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Dear siesta users and developers:
營 want to use B3LYP hybrid functionality in siesta calculation ,can anyone tell
me how can I realise it?
Thanks in advance!
2010-07-03
Guangping Zhang
