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[ORCA] 第7届ORCA User Meeting(2021.12.15-16)

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划重点:用户不仅可以听报告了解ORCA的新特性,还可以自己作报告,讲自己用ORCA做的计算,有意者请在11.15之前给下文所述邮箱投摘要。
这是一个难得的和国际同行交流的机会,希望大家踊跃参加!

https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=8177

Save the date and contribute !

7th ORCA User Meeting - 15th / 16th of December 2021
"ORCA in action - showcase spectacular simulations"

In the afternoon of 15th and 16th December 2021, the 7th ORCA User Meeting
will take place as an online event. This time, the meeting will focus on real-life
applications and we will have plenty of space for you to present your own
calculations and how you use ORCA to solve challenging problems.

Keynote lectures will contain examples of the latest new ORCA features including
several applications of ORCA in different fields. Participation is free of charge and if you
want to present your own work (15 minute time slots) please send a one-page abstract to
orca-cfp@kofo.mpg.de until November 15th.

We are looking forward to meeting you and learning about your applications,
stay tuned for further details on the schedule !

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eV +17 收起 理由
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renzhogn424 + 5 赞!期待
ABetaCarw + 5 赞!
zjxitcc + 2 赞!

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Zikuan Wang
山东大学光学高等研究中心 研究员
BDF(https://bdf-manual.readthedocs.io/zh_CN/latest/Introduction.html)、ORCA(https://orcaforum.kofo.mpg.de/index.php)开发团队成员
Google Scholar: https://scholar.google.com/citations?hl=zh-CN&user=XW6C6eQAAAAJ&view_op=list_works&sortby=pubdate
ORCID: https://orcid.org/0000-0002-4540-8734
主页:http://www.qitcs.qd.sdu.edu.cn/info/1034/1702.htm
本团队长期招收研究生,有意者可私信联系

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8993

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2#
 楼主 Author| 发表于 Post on 2021-12-2 18:18:14 | 只看该作者 Only view this author
会议日程出来了(https://orcaforum.kofo.mpg.de/viewtopic.php?f=53&t=8178

We are looking forward to our 7th ORCA User Meeting - and this time, the spotlight will be on your applications !
Thanks to all the great submissions, it was indeed very difficult to choose the contributed talks among all the
excellent abstracts. Here is the preliminary schedule for the meeting (all times in CET):

Day 1 15.12.2021

14.45 Welcome, Frank Neese

15.00-15.30 Phosphorus X-ray emission spectroscopy probes non-covalent interactions of phosphate biomolecule, Z. Mathe

15.40 - 16.00 What types of chemical problems benefit from density-corrected DFT ?
A probe using an extensive and chemically diverse test suite, G. Santra
16.00 - 16.20 Multiple scenarios where Orca Software and DFT calculation could help a non-computational chemist. F. Movilla
16.20 - 16.40 GD-LISC Effect: Joys and Sorrows of Modelling Tiny Molecules in Huge Cells, J. Pavlik
16.40 - 17.00 A theoreticians view on molecular properties, V. A. Tran

17.00 - 17.30 Keynote lecture, MPI CEC / MPI KoFo

17.40 - 18.00 Vibrational frequency calculations and FTIR spectroscopy yield insight into oxygen activation by a copper monooxygenase enzyme,
K. W. Rush
18.00 - 18.20 Paramagnetic NMR and bioinorganic chemistry at the Quantum level, L. Gigli

18.30-1900 Keynote lecture, industry contribution

Day 2 16.12.2021

14.45-15.30 Keynote lecture, industry contribution

15.40-16.00 Ab-initio methods for solids, A. Dittmer
16.00-16.20 Crystal structure refinement with charge density from ORCA 5.0 calculation using NoSphereA2 in OLEX2 1.5, M. Patzer
16.20-16.40 Important role of open metal sites in adsorption of various molecules in Basolite F300 and
Basolite C300 metal-organic frameworks, I. Mikulska
16.40-17.00 Infrared Sequence Alignment Enables Stereochemical Assignment of Complex Natural Products, F. Pultar

- break -

17.40-18.00 Co(II) Single Ion Magnets with imino-pyrrolyl ligands: Analysis and Design strategies. N. A. G. Bandeira
18.00-18.20 Applications of conventional configuration interaction techniques to antiferromagnetically
coupled systems: the case of iron-sulfur clusters, A. Kubas
18.20-18.40 Apical ligand effects on the electronic structure of Co(III) corroles, N. I. Neuman
18.40-19.00 Zero-field splitting in a Ni4 complex: Multiconfigurational and relativistic calculations with up to four active nickel(II) sites, R. Maurice

19.00 Concluding remarks, ORCA developer team

Note:
The ZOOM link will be published here in the forum a few days before the meeting.

另:如果有人投了摘要但是没收到回复,请及时联系Dr. Frank Wennmohs (orca-cfp@kofo.mpg.de)
Zikuan Wang
山东大学光学高等研究中心 研究员
BDF(https://bdf-manual.readthedocs.io/zh_CN/latest/Introduction.html)、ORCA(https://orcaforum.kofo.mpg.de/index.php)开发团队成员
Google Scholar: https://scholar.google.com/citations?hl=zh-CN&user=XW6C6eQAAAAJ&view_op=list_works&sortby=pubdate
ORCID: https://orcid.org/0000-0002-4540-8734
主页:http://www.qitcs.qd.sdu.edu.cn/info/1034/1702.htm
本团队长期招收研究生,有意者可私信联系

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0

威望

8993

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3#
 楼主 Author| 发表于 Post on 2021-12-10 23:18:43 | 只看该作者 Only view this author
详细会议日程出了(https://orcaforum.kofo.mpg.de/viewtopic.php?f=53&t=8178

Dear Users - we now have a final schedule for the 7th ORCA user meeting !
Thanks for all your awesome contributions, we are looking forward to a great
meeting with plenty of your science !


7th ORCA User Meeting:
"ORCA in action - showcase spectacular simulations"
Open Webinar, December 15th - 16th, 2021


Day 1 15.12.2021

14.45 Welcome, Frank Neese

15.00-15.30 Phosphorus X-ray emission spectroscopy probes non-covalent interactions of phosphate biomolecule,
Z. Mathe

15.40 - 16.00 What types of chemical problems benefit from density-corrected DFT ?
A probe using an extensive and chemically diverse test suite, G. Santra
16.00 - 16.20 Multiple scenarios where Orca Software and DFT calculation could help a non-computational chemist, F. Movilla
16.20 - 16.40 GD-LISC Effect: Joys and Sorrows of Modelling Tiny Molecules in Huge Cells, J. Pavlik
16.40 - 17.00 A theoreticians view on molecular properties, V. A. Tran

17.10 - 17.40 A Combined Spectroscopic and Computational Study on the Mechanism of Iron-catalyzed
Aminofunctionalization of Olefins, I. Harden

17.50 - 18.10 Vibrational frequency calculations and FTIR spectroscopy yield insight into oxygen activation
by a copper monooxygenase enzyme, K. W. Rush
18.10 - 18.30 Paramagnetic NMR and bioinorganic chemistry at the Quantum level, L. Gigli

18.40-19.10 Charge Separation in Oxygenic Photosynthesis: The Role of Protein Electrostatics, A. Sirohiwal


Day 2 16.12.2021

15.00-15.30 ORCA goes Industry: some recent applications at Bayer, division Crop Science, M. E. Beck, D. Yepes Tejada

15.40-16.00 Ab-initio methods for solids, A. Dittmer
16.00-16.20 Crystal structure refinement with charge density from ORCA 5.0 calculation using NoSphereA2
in OLEX2 1.5, M. Patzer
16.20-16.40 Important role of open metal sites in adsorption of various molecules in Basolite F300 and
Basolite C300 metal-organic frameworks, I. Mikulska
16.40-17.00 Infrared Sequence Alignment Enables Stereochemical Assignment of Complex Natural Products,
F. Pultar

17.30-17.50 Co(II) Single Ion Magnets with imino-pyrrolyl ligands: Analysis and Design strategies.
N. A. G. Bandeira
17.50-18.10 Applications of conventional configuration interaction techniques to antiferromagnetically
coupled systems: the case of iron-sulfur clusters, A. Kubas
18.10-18.30 Apical ligand effects on the electronic structure of Co(III) corroles, N. I. Neuman
18.30-18.50 Zero-field splitting in an Ni4 complex: Multiconfigurational and relativistic calculations
with up to four active nickel(II) sites, R. Maurice

19.00 Concluding remarks, ORCA developer team
Zikuan Wang
山东大学光学高等研究中心 研究员
BDF(https://bdf-manual.readthedocs.io/zh_CN/latest/Introduction.html)、ORCA(https://orcaforum.kofo.mpg.de/index.php)开发团队成员
Google Scholar: https://scholar.google.com/citations?hl=zh-CN&user=XW6C6eQAAAAJ&view_op=list_works&sortby=pubdate
ORCID: https://orcid.org/0000-0002-4540-8734
主页:http://www.qitcs.qd.sdu.edu.cn/info/1034/1702.htm
本团队长期招收研究生,有意者可私信联系

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4#
发表于 Post on 2021-12-13 16:47:05 | 只看该作者 Only view this author
请问会议链接是还没有放出来吗,在论坛上没有找到

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 楼主 Author| 发表于 Post on 2021-12-13 17:58:50 | 只看该作者 Only view this author
qlyfe 发表于 2021-12-13 09:47
请问会议链接是还没有放出来吗,在论坛上没有找到

对,按以往经验估计提前一天放出,或者当天放出

评分 Rate

参与人数
Participants 1
eV +2 收起 理由
Reason
qlyfe + 2 谢谢

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Zikuan Wang
山东大学光学高等研究中心 研究员
BDF(https://bdf-manual.readthedocs.io/zh_CN/latest/Introduction.html)、ORCA(https://orcaforum.kofo.mpg.de/index.php)开发团队成员
Google Scholar: https://scholar.google.com/citations?hl=zh-CN&user=XW6C6eQAAAAJ&view_op=list_works&sortby=pubdate
ORCID: https://orcid.org/0000-0002-4540-8734
主页:http://www.qitcs.qd.sdu.edu.cn/info/1034/1702.htm
本团队长期招收研究生,有意者可私信联系

1万

帖子

0

威望

8993

eV
积分
20741

Level 6 (一方通行)

6#
 楼主 Author| 发表于 Post on 2021-12-14 20:01:48 | 只看该作者 Only view this author
Zoom link放出来了(https://orcaforum.kofo.mpg.de/viewtopic.php?f=53&t=8178

Dear participants - here are the ZOOM links for the 7th ORCA user meeting :

Day 1 - 15th of December :

Dec 15, 2021 02:00 PM Amsterdam, Berlin, Rome, Stockholm, Vienna

Please click the link below to join the webinar:
https://us02web.zoom.us/j/84620722628?p ... JOYzgzZz09
Passcode: 662124

Or One tap mobile :
US: +16699006833,,84620722628#,,,,*662124# or +19294362866,,84620722628#,,,,*662124#
Or Telephone:
Dial(for higher quality, dial a number based on your current location):
US: +1 669 900 6833 or +1 929 436 2866 or +1 253 215 8782 or +1 301 715 8592 or +1 312 626 6799 or +1 346 248 7799
Webinar ID: 846 2072 2628
Passcode: 662124
International numbers available: https://us02web.zoom.us/u/kpRBMqTXA

Day 2, 16th of December :

Dec 16, 2021 02:00 PM Amsterdam, Berlin, Rome, Stockholm, Vienna

Please click the link below to join the webinar:
https://us02web.zoom.us/j/84888004154?p ... 9BK0tyUT09
Passcode: 866009
Or One tap mobile :
US: +16699006833,,84888004154#,,,,*866009# or +19294362866,,84888004154#,,,,*866009#
Or Telephone:
Dial(for higher quality, dial a number based on your current location):
US: +1 669 900 6833 or +1 929 436 2866 or +1 253 215 8782 or +1 301 715 8592 or +1 312 626 6799 or +1 346 248 7799
Webinar ID: 848 8800 4154
Passcode: 866009
International numbers available: https://us02web.zoom.us/u/kcp9UIII5B




Please let us know if you have questions !

Best wishes,

the ORCA developers team

提醒注意一下:(1)以上时间都是德国时间,中国时间是德国时间+7小时,所以按中国时间,会议室晚上9点开放;(2)会议室开放时间比会议实际开始时间提前45分钟,会议实际开始时间是中国时间晚上9:45
Zikuan Wang
山东大学光学高等研究中心 研究员
BDF(https://bdf-manual.readthedocs.io/zh_CN/latest/Introduction.html)、ORCA(https://orcaforum.kofo.mpg.de/index.php)开发团队成员
Google Scholar: https://scholar.google.com/citations?hl=zh-CN&user=XW6C6eQAAAAJ&view_op=list_works&sortby=pubdate
ORCID: https://orcid.org/0000-0002-4540-8734
主页:http://www.qitcs.qd.sdu.edu.cn/info/1034/1702.htm
本团队长期招收研究生,有意者可私信联系

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