Q chem software

How To
#1

I m the beginner for this q chem software… How to know about this qchem from scratch…I need to know how to run sapt for a trimer structure

#2

The best place to start is the Q-Chem User Manual. You may consider the following topics for starters:
(1) how to run Q-Chem calculations (2.2 RunningQ-Chem‣ Chapter 2 Installation, Customization, and Execution ‣ Q-Chem 6.2 User’s Manual).
(2) how to set up Q-Chem input (3 Q-ChemInputs‣ Q-Chem 6.2 User’s Manual).

You may also consider using IQmol GUI for building and submitting Q-Chem jobs instead of using the terminal. Once you have the hang of how to run basic Q-Chem calculations, you may gradually read up on advanced topics in the manual such as geometry optimization, SCF convergence, DFT, SAPT (12.9 Symmetry-Adapted Perturbation Theory (SAPT)‣ Chapter 12 Fragment-Based Methods ‣ Q-Chem 6.2 User’s Manual).

Another great resource are the many webinars on the Q-Chem website (Q-Chem Webinars | Q-Chem); some of them are especially designed for beginners. These webinars cover a broad range of general and special topics and features available in Q-Chem.

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#3

Thanks, Kaushik. There is specifically a webinar about the XSAPT suite of methods,
https://www.q-chem.com/webinars/38/

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#4

Thanks for your interest, Mounica! In addition to the previously-mentioned materials, there are also a lot of tutorials and lab exercises on our website (Teaching with Q-Chem Software | Q-Chem). Even though the wording is geared towards professors, many of these materials are designed for students and can be really useful for learning on your own, too. You may find the materials under “Instructor Resources” to be particularly helpful.

Also, we have recorded lectures and exercises from past Q-Chem workshops available on our website here: Q-Chem Workshops | Q-Chem