Dawn of the Next Generation

Q-Chem is a comprehensive ab initio quantum chemistry software for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. Find out about Q-Chem’s features or try Q-Chem for free.

Q-Chem 6.0
 

Q-Chem Webinar 66: Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Computer surrounded by molecules

Local vibrational mode theory is a useful tool for characterizing chemical bonding and weak chemical interactions, and the open-source program LModeA can help! It’s designed to work with quantum chemistry packages, like Q-Chem, as well as measured spectra, to help lend insight to chemical systems from their vibrational spectra. Q-Chem Webinar 66, presented by Elfi Kraka and Marek Friendorf, covers not only the underlying theory that drives these methods, but also demonstrations of… Read More

Q-Chem 6.0.1 Is Released

Q-Chem 6.0 Logo

Q-Chem is pleased to introduce our latest release, Q-Chem 6.0.1. It includes several bugfixes and improvements to the recent 6.0 release. For a full list of updates, fixes, and resolved issues, please please review the 6.0 changelog here..

Any of our customers who have purchased Q-Chem 6.0 can upgrade to 6.0.1 for free. Upgrade your copy of Q-Chem here!

If you haven't bought 6.0 yet, why not give it a test run?… Read More

Q-Chem Webinar 65: Non-Hermitian Quantum Chemistry Methods in Q-Chem

Thomas Jagau in front of a chalkboard

Most quantum chemistry methods assume that all electrons remain bound to the nuclei, but how do we accurately model situations where this isn't the case? The answer can be found in non-Hermitian quantum chemistry. Interested in learning more? Check out Q-Chem Webinar 65, presented by Thomas Jagau of KU Leuven on August 25, 2022, which is now available for viewing here.

Q-Chem Welcomes Two New Board Members

New Q-Chem board members Joonho Lee and Yuezhi Mao

We are delighted to welcome two new members to the Q-Chem board, Dr. Yuezhi Mao and Dr. Joonho Lee. Yuezhi and Joonho are well-known to the Q-Chem developer community for their extensive contributions to Q-Chem code and infrastructure, which were recognized by the 2020 and 2019 Michael Wormit Awards.

Yuezhi received his B.Sc. in Materials Chemistry from Peking University in 2012, then moved to Berkeley to study with… Read More

Q-Chem Webinar 66: Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

Computer surrounded by molecules

Local vibrational mode theory is a useful tool for characterizing chemical bonding and weak chemical interactions, and the open-source program LModeA can help! It’s designed to work with quantum… Read More

Q-Chem 6.0.1 Is Released

Q-Chem 6.0 Logo

Q-Chem is pleased to introduce our latest release, Q-Chem 6.0.1. It includes several bugfixes and improvements to the recent 6.0 release. For a full list of updates, fixes, and resolved issues,… Read More

Q-Chem Webinar 65: Non-Hermitian Quantum Chemistry Methods in Q-Chem

Thomas Jagau in front of a chalkboard

Most quantum chemistry methods assume that all electrons remain bound to the nuclei, but how do we accurately model situations where this isn't the case? The answer can be found in non-Hermitian… Read More

Q-Chem Welcomes Two New Board Members

New Q-Chem board members Joonho Lee and Yuezhi Mao

We are delighted to welcome two new members to the Q-Chem board, Dr. Yuezhi Mao and Dr. Joonho Lee. Yuezhi and Joonho are well-known to the Q-Chem developer community for their extensive… Read More

Our Partners

BrianQC
Spartan
WebMO