Dear Mr. Hammad,
Could you please give some(1 or 2) examples to illustrate the difference, or
just paste the format of Avorgado, so that we would be easier to reach the
question?Thanks.
Hsin-Ying Lu
在 2024年2月20日 星期二 上午06:03:43 [GMT+8]， Microsoft.com
team 寫道：
Dear HusakThanks a lot for
Dear Mr. Hammand,
Could you please give some(1 or 2) examples to illustrate the difference, or
just paste the format of Avorgado, so that we would be easier to reach the
question?Thanks.
Hsin-Ying Lu
在 2024年2月20日 星期二 上午06:03:43 [GMT+8]， Microsoft.com
team 寫道：
Dear HusakThanks a lot for
Besides, the CCCBDB has geometric data for some molecules.
https://cccbdb.nist.gov/alldata1x.asp
西館数芽
Kazume NISHIDATE Ph.D
Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6
Dear Husak
Thanks a lot for your kind reply.
However, I need to perform some dft calculations on isolated molecules and in
some examples they introduced the atomic coordinates in the scf file for
isolated molecules, but the coordinates were different from those produced by
avogadro and
For solids:
CSD database - organic
ICSD database - inorganic
Rest : molecular modeling as starting point ? Try Avogadro free code before
something more complex ...
Maybe I do not understand the question. Coorinates are experimentaly known only
for solids
becouse only X-ray , neutron or electron d
