[adf-list]回复:adflist摘要,第52卷,问题2

唯爱你,♥ QQ.com 511350146
8月4日02:48:34 Cest 2018

Thanks for your help! sorry, English is not my strong suit. I am working for investigate the semiconductor for inorganic, and I have no more study in the organic, and I believe I join in the ADF for calculate the  energy band diagram for my study about the heterojunction or semiconductor.




------------------ 原始福彩3d字迷 ------------------
发件人: "Marcel Swart (UdG)"<marcel.swart at udg.edu>;
发送时间: 2018年8月3日(星期五) 晚上6:06
收件人: "adflist"<adflist at scm.com>;

主题: Re:  [adf-list] adflist摘要,第52卷,问题2 



Dear Veerapandian,

the MDC-d or MDC-q charges would be your best choice;
they reproduce the electrostatic potential outside the clusters
as best as possible.
See the original paper:
//doi.org/10.1002/1096-987X(20010115)22:1%3C79::AID-JCC8%3E3.0.CO;2-B
or my PhD thesis:
http://www.marcelswart.eu/phd/


Marcel

On 03 Aug 2018, at 12:00, adflist-request at scm.com wrote:

Dear All,

I am working on Li+ ion - ethylene carbonate clusters. One of my
motivations is to extract and compare the charges of different clusters
after optimizations. Mulliken charges cannot be compared because of
instability with basis sets and electronegativty issues etc.
As you know already that CHELPG calculation is performed in Gaussian to
compare the charges.

Could you please tell me, in ADF, is it possible to extract the charges as
similar to ChelpG method?
or an alternative method we can use for publications other than Mulliken?

Thanks in advance for your valuable suggestions.


Best regards,
Veerapandian


 
Marcel Swart FRSC FYAE, Prof. Dr.
ICREA Research Professor at University of Girona
Chair of the Young Academy of Europe
Director of Institut de Química Computacional i Catàlisi


Univ. Girona, Campus Montilivi (Ciències)
c/ Maria Aurèlia Capmany i Farnés, 69
17003 Girona, Spain


www.marcelswart.eu
marcel.swart at gmail.com


vCard
addressbook://www.marcelswart.eu/MSwart.vcf
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