Computational and Quantum Chemistry – Telegram
Computational and Quantum Chemistry
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A group dedicated to everything about theoretical and computational/quantum chemistry.
Please, write in English only. Keep on-topic. Be respectful always.
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this is a solid foundation and I hope you enjoyed
***5th ORCA User Meeting - save the date for the big online event !***

Dear ORCA users - it took us a while, but now we have the schedule for the 5th ORCA User Meeting !
Due to the pandemic situation, the whole meeting will be held online, and everyone is invited to participate.
We will have talks and how-to-lectures and you will have the possibility to learn about existing features,
look at the theory behind the algorithm, do exercises, experience new features and chat with the developers.


Wednesday, 4th of November
09.00-09.15 Introduction and welcome by Frank Neese
09.15-09.45 Getting started with ORCA

11.00-11.45 Recent developments in multiscale simulations

14.00-14.45 How-To-Lecture I CAS clinic
15.30-16.15 How-To-Lecture II LED and electronic structure analysis

Thursday, 5th of November
09.00-09.30 Optimizing transition states
09.30-10.00 Exploring the excited state PES

11.00-11.30 MD features in ORCA
11.30-12.00 Solvation methods in ORCA

14.00-14.45 How-To-Lecture III Geometries, transition states and frequencies
15.30-16.15 How-To-Lecture IV EPR spectroscopy

Friday, 6th of November
09.00-09.30 NMR in ORCA
09.30-10.00 Modeling solids in ORCA

11.00-11.30 Grids, COSx and integrals and TDDFT
11.30-12.00 Core level spectroscopy

14.00-14.45 How-To-Lecture V Treating transition metals
15.00 wrap up and farewell


The morning lectures will be concise talks about important topics and new features
along with typical ORCA input examples and Q&A afterwards. These will be open to anyone
who is interested.

The How-To-Lectures are more oriented towards how to do typical applications or how to
use new techniques in ORCA. They contain exercises and solutions and explain in detail
how to use certain features in ORCA. For the How-To-Lectures we would ask the users to sign
up with their email address so that we can send them the invitational links and the material for
the exercises. We will also open special user meeting threads in the ORCA form in which we
can discuss questions and talk about exercises and solutions.
This year the women rocked the world!