ORCA 6.0.0 Release Event (2024.7.25)

ljc050512 · 发表于 Post on 2024-7-21 09:11:44

期待-ing

liuxdhs · 发表于 Post on 2024-7-23 23:43:47

期待，不知EFEI功能有没有进一步改进？

wzkchem5 · 发表于 Post on 2024-7-24 02:10:04

liuxdhs 发表于 2024-7-23 16:43
期待，不知EFEI功能有没有进一步改进？

这一块应该没有变动，但原因之一可能也是我们可能没有收到相关的用户需求。你觉得EFEI有哪些方面需要改进？

wzkchem5 · 发表于 Post on 2024-7-24 04:32:48

本帖最后由 wzkchem5 于 2024-7-23 21:42 编辑

更新：现在出了报告日程和zoom链接，zoom链接贴在主帖了

Dear ORCA Users !!

Here are all the details about the big ORCA 6.0 release event :

The Program :

Thursday 25th of July 2024:
(1st broadcast - 8.00 CEST and 2nd broadcast - 18.00 CEST / see below)

Frank Neese (8.00/18.00 CEST, 90 minutes incl. Q&A)
Intro & Welcome
Architecture of ORCA 6
New Features and Benchmarks

- 30 minutes break -

Christoph Riplinger (10.00/20.00 CEST, 20 minutes incl. Q&A)
ORCA6: a next-generation software for real-world chemistry simulation
Bernardo De Souza (20 minutes incl. Q&A)
New ORCA optimizers: GOAT for Conformational Ensembles and Global Minima,
Docker for Optimal Intermolecular Interactions and
DeltaSCF for Excited State Convergence
Anneke Dittmer (20 minutes incl. Q&A)
Exploring Models for Environmental Effects:
From Explicit Solvation to Electrostatic Embedding of Crystals

Friday 26th of July 2024
(1st broadcast - 8.00 CEST and 2nd broadcast - 18.00 CEST / see below)

Dimitrios Liakos (8.00/18.00 CEST, 20 minutes incl. Q&A)
Versatile and Efficient Control over Complex ORCA Workflows: Compound
Miquel Garcia-Ratés (20 minutes incl. Q&A)
Solvation in ORCA - New Features
Stan Papadopoulos and Emily Kempfer (20 minutes incl. Q&A)
Automated Code Generation in ORCA:
From Ansatz to Correlation Gradients, Response Properties and More

- 30 minutes break -

Georgi Stoychev (9.30/19.30 CEST, 20 minutes incl. Q&A)
The Scalar Relativistic X2C Method in ORCA
Marcos Casanova (20 minutes incl. Q&A)
Recent Advances in Single-Reference, Excited-State Methods for Open-Shell Systems
Benjamin Helmich-Paris (20 minutes incl. Q&A)
New Features of CASSCF with ORCA -
CAS/NEVPT2, AVAS, TRAH and NTOs

- 30 minutes break -

Dimitrios Manganas & Nicolas Foglia (11.00/21.00 CEST 20 minutes incl. Q&A)
Spectroscopy in Orca 6.0: A Unified "Theoretical Optical Spectrometer"
Pauline Colinet & Petra Pikulova (20 minutes incl. Q&A)
Improving the Efficiency of Electrostatic Embedding with the Aid of the Fast Multipole Method
and
Simulating Magnetic Properties with Quasi-Degenerate Perturbation Theory
Giovanni Bistoni (20 minutes incl. Q&A)
Energy Decomposition and Wavefunction Analysis with ORCA

When will the presentations start ?? :geek:

Due to several requests we will try to broadcast so that almost every timezone will have
the chance to watch and participate. For this reason, there will be two broadcasts each day.

Thursday 25th of July :

Broadcast 1: start 8.00 CEST (CEST / UTC+2)
Broadcast 2 : start 18.00 CEST (CEST / UTC+2)

Friday 26th of July:

Broadcast 1: start 8.00 CEST (CEST / UTC+2)
Broadcast 2: start 18.00 CEST (CEST / UTC+2)

We will try to have our presenters ready to answer your questions after each talk in each broadcast, but please
understand that not every developer will be available at all times ;)
Broadcast 1 should be convenient for the eastern timezones while Broadcast 2 should be convenient for the western timezones.
After the release event on the 25th and 26th, all videos will be available online so you can re-watch them any time.

liuxdhs · 发表于 Post on 2024-7-24 15:49:48

wzkchem5 发表于 2024-7-24 02:10
这一块应该没有变动，但原因之一可能也是我们可能没有收到相关的用户需求。你觉得EFEI有哪些方面需要改进 ...

目前EFEI主要功能可能集中在把分子拉直，然后看分子的有效长度，当然EFEI中可以设置不同的力，查看其关联性。

其实这个功能我感觉与目前的机械力化学有着非常紧密的联系，关于机械力化学的研究中，有一种非常重要的表征手段叫单分子力谱，目前文章实验上与EFEI计算上的结果有着非常高度的拟合。

后续如有可能，EFEI上感觉可以增加以下功能：
1，允许断键（我看到有人在TeraChem上做ab initio steered molecular dynamics simulations (AISMD)）。
2，允许对端基原子施加距离拉伸，例如0.5埃/step等，同时允许断键。

wzkchem5 · 发表于 Post on 2024-7-24 16:39:50

liuxdhs 发表于 2024-7-24 08:49
目前EFEI主要功能可能集中在把分子拉直，然后看分子的有效长度，当然EFEI中可以设置不同的力，查看其关联 ...

1应该本来就是允许的，如果发现不能断键，说明加的力不够大。
2可以用orca已有的键长扫描功能（%geom里的scan关键字），同样本来就支持断键

liuxdhs · 发表于 Post on 2024-7-24 19:21:28

wzkchem5 发表于 2024-7-24 16:39
1应该本来就是允许的，如果发现不能断键，说明加的力不够大。
2可以用orca已有的键长扫描功能（%geom里 ...

感谢回复。回头再次尝试一下。and 非常期待orca的新版本！

w5326178 · 发表于 Post on 2024-7-27 07:10:48

醒来就收到邮件，orca6发布了，属实重磅。非常期待！

c00jsw00 · 发表于 Post on 2024-7-27 09:33:42

請問各位兄台,這次ORCA6有什麼重要的更新?

黑色桃花 · 发表于 Post on 2024-7-27 12:52:44

老师，我没那么多知识，所以问的问题很low，我就想知道这次缓解orca吃内存，硬盘严重的情况没

，算了个物质的能量，内存用了400多G，硬盘用了1.4T

wzkchem5 · 发表于 Post on 2024-7-27 15:04:58

黑色桃花发表于 2024-7-27 05:52
老师，我没那么多知识，所以问的问题很low，我就想知道这次缓解orca吃内存，硬盘严重的情况没，算了个 ...

“算了个物质的能量”，多大分子，什么理论级别？
先按http://sobereva.com/620的要求把所有背景信息都说清楚

wzkchem5 · 发表于 Post on 2024-7-27 15:05:19

c00jsw00 发表于 2024-7-27 02:33
請問各位兄台,這次ORCA6有什麼重要的更新?

https://www.faccts.de/docs/orca/6.0/manual/contents/changes.html

Novice · 发表于 Post on 2024-7-27 22:55:33

本帖最后由 Novice 于 2024-7-30 18:43 编辑

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cokie · 发表于 Post on 2024-7-28 00:11:52

6.0还是没有支持激发态的解析hessian

wzkchem5 · 发表于 Post on 2024-7-28 03:53:11

Novice 发表于 2024-7-27 15:55
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[ORCA] ORCA 6.0.0 Release Event (2024.7.25)

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