Q-Chem on Viking

Q-Chem is an ab initio quantum chemistry software package for fast and accurate simulations of molecular systems, including electronic and molecular structure, reactivities, properties, and spectra.

Quantum chemistry methods have proven invaluable for studying chemical and physical properties of molecules. The Q-Chem system brings together a variety of advanced computational methods and tools in an integrated ab initio software package, greatly improving the speed and accuracy of calculations being performed. In addition, Q-Chem will accommodate larger molecular structures than previously possible, with no loss in accuracy, thereby bringing the power of quantum chemistry to critical research projects for which this tool was previously unavailable. Below is a reverse-chronological listing of new features added to Q-Chem.

Accessing Q-Chem on Viking

First you’ll need a Viking account. As Q-Chem is licensed we must maintain a list of users granted access, to request access please email ITSupport@york.ac.uk. Once approved you’ll be added to the qhcem group and shortly after your user account should be able to access and run Q-Chem on Viking.

Using Q-Chem

Connect to Viking in your usual way and load the module:

From here you can now run qchem and other associated commands. For more information on running Q-Chem please refer to the user manual. The module may be updated in time, please refer to the Viking docs on how to search for modules and general use.