What (organic, organometallic, etc.) you are studying?
Unlike dense, purely theoretical textbooks, this book focuses on how to run calculations to solve real chemical problems.
A high-quality PDF allows for easy searching, quick access to tutorial input files, and on-the-go study, making it an indispensable resource for researchers in the lab. Who Should Read This Book? What (organic, organometallic, etc
Practical guides on using ONIOM for hybrid QM/MM calculations.
This public link is valid for 7 days and shares a thread, including any personal information you added. This link or copies made by others cannot be deleted. If you share with third parties, their policies apply. Can’t copy the link right now. Try again later. Who Should Read This Book
Exploring Chemistry with Electronic Structure Methods (3rd Edition)
While earlier versions laid the groundwork, the 3rd edition (released by Gaussian, Inc.) was significantly overhauled to reflect modern computational power. It doesn't just explain what a functional is; it teaches you how to choose the right one for your specific molecule. This link or copies made by others cannot be deleted
Are you looking to calculate a (e.g., reaction barriers, NMR shifts, or excited states)?
: Finding the lowest-energy conformations of molecules and locating critical transition states.
While the full book is a copyrighted commercial publication available for purchase through Gaussian Inc., several official and academic resources provide excerpts or supplemental materials: