Zhanyu,
There is a very nice review by Roberto Rovesi, the main author of Crystal,
about DFT calculations using Crystal - I can send it to you if you want,
I've got in pdf format. Since Crystal uses localized basis sets as well (I
guess), there is the need of BSSE as well, and there are mentions o
Hi, nzy
As Oleksandr has mentioned, incomplete basis set may give higher groundstate
energy than the real system. A ghost atom in calculation contributes the
system with its PAOs spanned in real space but does not influnce total
potential V(r). So calculations with same geometry but different gho
point energy corrections.
Cheers, Wei
- Original Message -
From: Zhanyu Ning
To: SIESTA-L@listserv.uam.es
Sent: Friday, February 09, 2007 2:08 AM
Subject: Re: [SIESTA-L] Did anyone run atomization energy for small
organicmaterial?
Hi Oleksandr,
Can you explain a little more
Hi Oleksandr,
Can you explain a little more about how to add the BSSE corrections?
It seems it's not mentioned in the siesta manual.
Thanks!
Zhanyu
On 2/8/07, Oleksandr Voznyy <[EMAIL PROTECTED]> wrote:
BSSE corrections are the key to eliminate this error - lone atoms would
get more complete
BSSE corrections are the key to eliminate this error - lone atoms would
get more complete basis, so their energy will become lower and the
atomization energy as well.
This is absolutely not hard to calculate them, you just use the same
input as for the whole molecule, but only use something like
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