Virtual Winter School on Computational Chemistry
This beginner-level workshop is structured to provide an introduction to electronic structure theory with a focus on on selected methods for computing energies, exploring energy landscapes and studying molecular properties. The workshop will focus on hands-on experience and a chance to interact with instructors and other participants.
The workshop will not be recorded.
Instructors
Dr. Fernando Clemente (Gaussian, Inc.)
Dr. Rika Kobayashi (ANU/NCI)
Prof. Berny Schlegel (Wayne State University)
Prof. Michael Bearpark (NSCCS/Imperial College London)
Prof. Edward Brothers (Texas A&M University, Qatar).
Schedule
14:00-15:00 CET Orientation and Welcome
15:00-15:30 CET Wavefunction theory
15:30-16:00 CET Basis sets
16:00-16:30 CET Potential energy surfaces
16:30-17:00 CET Geometry Optimization: Minima and Transition States
17:00-18:00 CET Lab I
18:00-19:00 CET Refreshment Break
19:00-19:30 CET Density functional theory
19:30-20:00 CET Model Chemistry
20:00-20:30 CET Vibrational Spectroscopy & Thermochemistry
20:30-21:00 CET Excited Electronic States and UV-Visible Spectroscopy
21:00-22:00 CET Lab II
22:00-23:00 CET Q&A
Cost: There is no cost to attend, but registration will be capped to allow sufficient participant access to instructors during the hands-on sessions.
Registration: Register for the workshop before 18 February 2022 through the Gaussian website.
Is it possible to attend the gaussian workshop right now?
Please allow me to join workshop I've registered.
I now realize that i missed the deadline registration, will this workshop be recorded?
I cannot join the link. My email ID
can i attend the gaussian workshop now?
I have't registered for it separately
Please, someone, record the workshop!
Hi, how can I partecipate at the very least to the lecture part for this gaussian course?
I cannot join following the 'join' button, my email is
Dear Rika
I have registered for the Winter School, but should I register on the Gaussian website too?
Virtual Laboratory slots have now been filled.
For those of you who have missed out there could be a chance people don’t turn up in which case I can reassign their account.
Dear Rika,
Could you check my name on the registration list, I apply to this workshop on 4th February.
My username: 1ademyavuz
and mail address:
Yes, your name was on Gaussian's registration list but when I was adding gaussian access to people you hadn't signed in. I have added you now.
Yes, your name was on Gaussian's registration list but when I was adding gaussian access to people you hadn't signed in. I have added you now.
Dear Rika
How should I be aware I have a chance to join?
Aida
Dear Rita,
I would like to take one of the possible free spot, I think I just registered myself in the workshop, please let me know if I can still attend to the event, thank you.
Just to explain
This online Gaussian workshop is a pet project of mine I have been working towards since 2017. It is very experimental. We have never done this before and it was at my request that we restrict numbers so we could give participants our full attention and a better experience. I also was aiming it at people new to electronic structure theory so could not be expected to have their own copy of GaussView/Gaussian and this could only be achieved through using a Virtual Laboratory, which has been kindly been provided to us by Australia’s NCI. The NCI Virtual Laboratory is part of their research cloud and when I discussed this with my research colleague we agreed that the standard configuration should be able to accommodate 30 participants but could be grown to 60 if necessary. When workshop registration closed on February 18, only 4 people requested VL access so we have kept the default laboratory size. Furthermore, account configuration is user specific and requires system privileges from two of my colleagues who are busy with their own work so I have been setting up all the user accounts manually, otherwise the system managers could have done a bulk change. It takes about 15 minutes per account so earlier this week we decided to only set the a-z pool. So I will allocate VL accounts until they run out. For those of you who miss out there could be a chance people don’t turn up in which case I can reassign their account.
I will go through my overnight emails now but as this is likely to take a long time I am just putting this information in now.
Dear Rika,
Can you please provide me with instructions for NCI virtual laboratory, as I don't have the Gaussian software.
Thank you very much!
I can't easily find your name on the registration list Gaussian sent me either. What name and email did you register under?
login: azragb
e-mail:
Thanks!
Dea Rika, now I see I haven't register on gaussian webpage (not yet - meening not before 18. February. Doe's that mean that I can't attend workshop?
Sorry for this.
I can't easily find your name on the registration list Gaussian sent me either. What name and email did you register under?
Instructions for accessing the NCI Virtual Laboratory have been sent for all workshop attendees who do not have access to GaussView/Gaussian.
If you have not received the instructions and believe you should have please let me know ASAP.
I notice there are still many people who have registered with Gaussian but not registered with the Winter School. You will need to have a Winter School account to access the workshop.
I haven't received the instructions
Your name isn't on the registration list Gaussian sent me. What name and email did you register under?
I am Laia Navarro. In the Winterschool the email I used is , but in the Gaussian registration I used
Oh, sorry. I have found your name. Excel has broken for me so it isn't finding names. You did not request NCI access according to the form. I will add you now and send you information soon.
Thank you!
Hello Rika ,
I already registered for Gaussian workshop before 18th Feb 2022 , But still didn't get instructions for NCI virtual laboratory as I don't have the Gaussian software. Please help me with this!!
With Regards
Thankyou
I have found your name on the list but you hadn't requested NCI access. I have run out of VL accounts so I will have to make some more when I get to work tomorrow. I will send you your accounr details tomorrow.
sir i registered for the winter school but i didnt know that i should register again for workshop.so please kindly allow me to join Gaussian workshop. please consider my request sir
sir i dont know that for the workshop we have to register for gaussian first, I have registered for winter school , pls allow me to participate
All registrants for the Gaussian workshop have now access to the Zoom link through the agenda Join button. This will take you to a page which allows you to join via browser or app. We recommend app. Those who have registered will have an "Event not found error". Please check whether you can access the Workshop Zoom link if you think you are attending the Workshop. Many registrants on the Gaussian Workshop list have not registered for Winter School. You need to be registered for both.
I am in the process of setting up the Virtual Laboratory Workshop accounts and will email tomorrow with instructions for accessing and using the Virtual Laboratory.
sir I registered for the winter school but didn't realize I needed to re-register for the workshop. Please allow me to attend the Gaussian workshop. Please take my request into consideration, sir. please send me the workshop materials to my registered email id or send me the link for the registration thanking you sir.
sir i registered for the winter school but i didnt know that i should register again for workshop.so please kindly allow me to join Gaussian workshop. please consider my request sir
Is it still possible to attend? Please, do let me know!
The Gaussian workshop is building up a bit of a waiting list. Please let us know if you have registered but can no longer attend so that another attendee can take your place.
We are keeping numbers "manageable" to be able to give attendees more dedicated attention.
I could not register on time, is it possible to attend? I thought registration on website is sufficient to attend the workshop.
Can you send us the request through our contact page...