[Pw_forum] Should we use a double bond or 2 H atoms to saturate the system?

[Laurence Marks]

A personal opinion: saturating "bonds" with hydrogen is bad science,
just as "fixing atoms" is also bad science. These are relics of the
days when it was hard to calculate a big system, but 100's (1000's) of
atoms are no longer particularly difficult. Do it right.

On Tue, Apr 26, 2011 at 7:07 PM, Hongsheng Zhao <zhaohscas at yahoo.com.cn> wrote:
> On 04/26/2011 02:49 AM, Lorenzo Paulatto wrote:
>> Dear Hongsheng Zhao,
>> there are many ways to saturate the bonds, and not all of them actually
>> make sense in experimental conditions. The matter is discussed quite in
>> depth in Phys. Rev. Lett. 101, 096402 (2008).
> Thanks a lot for all the helps from here.
>
> Regards.
> --
>
> Hongsheng Zhao<zhaohscas at yahoo.com.cn>
> School of Physics and Electrical Information Science,
> Ningxia University, Yinchuan 750021, China
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi