Countdown to ORCA 5.0

wuy069 · 发表于 Post on 2021-5-4 15:38:48

转发：Countdown to ORCA 5.0 - ORCA Forum (mpg.de)
Dear ORCA community,

I am happy to announce that all developers are now putting last touches on their respective codes. This means that we can soon start the countdown to the release of ORCA 5.0

We will proceed as follows:

1) We will make sure that our internal test suite (consisting of approximately 1500 jobs) runs through with essentially no remaining errors (we are at about 1% today).

2) After this is accomplished, we will "freeze" the code, e.g. close the repository for further changes and replace our own production version with the new code to test-drive it for a bit under real-life conditions.

3) Once this version is stable to our satisfaction, we will generate a final set of benchmark data and then release to the general public shortly after.

4) We plan to do an Online event for the release. The details have to be worked out - so stay tuned - There will be an announcement here in the forum!

Thank you all for your patience and support! It is a pleasure doing development knowing that there is a large, very fast growing, active and supportive user community.

Best wishes and stay safe!
Frank Neese

wzkchem5 · 发表于 Post on 2021-6-29 22:43:44

wzkchem5 发表于 2021-6-19 11:41
更新：ORCA 5发布会的具体安排
7.1 北京时间晚11点开始， 7.2 北京时间下午3点开始
无需注册，但会议有 ...

更新：ORCA 5.0发布会期间在线讨论链接

Hello ORCA Users,

In order to participate in the ORCA 5.0 Release Event on July 1-2 in a more active manner, there will be live-chats accompanying the different talks on Rocket.Chat. Rocket.Chat is a chat platform, which offers much more flexibility than the internal Zoom chat.

To join, you must:
1) Register for a free account at https://www.gwdg.de/registration
2) Click the following invitation link: https://chat.gwdg.de/invite/P3XoDq (valid until July 13 2021)

This will give you access to the "orca-release-event" Channel.

Within the main Channel, there are "Discussions" for each of the talks in the program. This is where you can ask questions for the speaker to answer. Some questions will be chosen by the session moderator and answered live on Zoom. Others will be answered in the RocketChat. After the meeting, a summary of the most useful discussions will be posted on the ORCA forum.

Please use the "Reply" button to form conversation "Threads" and keep the chat rooms organized. For broader discussion topics, you can also create new Discussions ("+" button) within the main channel or any existing Discussion room.

You can find the existing Threads and Discussions using the "speech bubble" buttons at the top right.

More documentation of the features of RocketChat can be found at https://docs.rocket.chat/guides/user-guides
Native RocketChat clients for all major OSs are available at https://rocket.chat/install/ but the browser-based interface is also fully functional.

See you soon!

The ORCA Team

wzkchem5 · 发表于 Post on 2021-6-19 18:41:33

wuzhiyi 发表于 2021-6-2 15:38

更新：ORCA 5发布会的具体安排
7.1 北京时间晚11点开始， 7.2 北京时间下午3点开始
无需注册，但会议有人数限制，先到先得

原文：https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=7362&start=50

Dear ORCA Users - for the release of ORCA 5.0 there will be a webinar with an introduction by F. Neese, presentations by the authors and plenty of room for discussions and questions. The webinar will be hosted in ZOOM and will take place on the 1st and 2nd of July with an introductory talk in the evening of the 1st and scientific talks on the 2nd of July.

Here are the ZOOM links for the two days :

ORCA 5.0 Release Webinar Grand Opening
Time: Jul 1, 2021 opens 04:30 PM Amsterdam, Berlin, Rome, Stockholm, Vienna - starts at 5 pm
Join Zoom Meeting:
https://us02web.zoom.us/j/87800425716?pwd=dWhIcGFZQ05pNDBEVXlXVHRvYjFRUT09

ORCA 5.0 Release Webinar
Time: Jul 2, 2021 opens 08:30 AM Amsterdam, Berlin, Rome, Stockholm, Vienna - starts at 9 am
Join Zoom Meeting:
https://us02web.zoom.us/j/89314236320?pwd=WGJaRHFsRGdFUUFrdkZPOW9EczhiUT09

Note that you don't need to register and the meeting is free of charge, the only restriction is that we have a max
of 300 participants, so be quick ;-)

Looking forward to seeing many of you at the meeting !
A. A. Auer
www.kofo.mpg.de

jiangning198511 · 发表于 Post on 2021-6-18 15:35:48

wuzhiyi 发表于 2021-6-2 22:38

这个时间点不错

wuzhiyi · 发表于 Post on 2021-6-2 22:38:34

ms860309 · 发表于 Post on 2021-5-12 23:36:06

轉Frank最新回覆

exity · 发表于 Post on 2021-5-7 17:19:26

hdhxx123 发表于 2021-5-7 17:14
http://sobereva.com/327

所以折射率可以用epsinf的根号估算？

many thx

hdhxx123 · 发表于 Post on 2021-5-7 17:14:06

exity 发表于 2021-5-7 17:01
能说一下怎么算的不？

http://sobereva.com/327

epsinf 一般查不到，可以用折射率的平方估算，折射率比较好查。如果连折射率也没有，那么对于非极性溶剂，可以假定 epsinf 的数值等于 eps；对于极性溶剂，epsinf 可以姑且设 1.9（各种溶剂的 epsinf 都在这附近）。

所以折射率可以用epsinf的根号估算？

exity · 发表于 Post on 2021-5-7 17:01:33

wzkchem5 发表于 2021-5-7 15:28
这是动态折射率
静态折射率是从epsilon算出来的

能说一下怎么算的不？

wzkchem5 · 发表于 Post on 2021-5-7 15:28:58

exity 发表于 2021-5-7 03:07
暂时只查到了一个Refrac关键词，貌似是静态折射率。
再研究研究

这是动态折射率
静态折射率是从epsilon算出来的

hdhxx123 · 发表于 Post on 2021-5-7 14:17:16

exity 发表于 2021-5-7 10:13
大佬知道这两个关键词是啥吗？

%cpcm
epsilon Number
refrac Number
end

复制代码

一般溶剂模型是这个，不知道TD是不是，上面的number里写具体数值

exity · 发表于 Post on 2021-5-7 10:13:03

喵星大佬发表于 2021-5-7 09:57
算激发态不是要设置动态折射率和静态折射率两个值嘛

大佬知道这两个关键词是啥吗？

exity · 发表于 Post on 2021-5-7 10:07:22

喵星大佬发表于 2021-5-7 09:57
算激发态不是要设置动态折射率和静态折射率两个值嘛

暂时只查到了一个Refrac关键词，貌似是静态折射率。
再研究研究

喵星大佬 · 发表于 Post on 2021-5-7 09:57:35

exity 发表于 2021-5-7 09:17
貌似是的
如果不自定义我看了下CPCM里的折射率确实是1，不管你用什么溶剂。
现在在测试中。

算激发态不是要设置动态折射率和静态折射率两个值嘛

冰释之川 · 发表于 Post on 2021-5-7 09:56:42

exity 发表于 2021-5-7 09:17
貌似是的
如果不自定义我看了下CPCM里的折射率确实是1，不管你用什么溶剂。
现在在测试中。

我听大师说ORCA在算溶剂下的TDDFT任务时，漏考虑了一项好像。。。

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