General overview of Q-Chem’s features, contributors, and contact information.
Procedures to install, test, and run Q-Chem on your machine.
Overview of the Q-Chem command-line input.
Running ground-state self-consistent field calculations.
Details specific to running density functional theory (DFT) calculations.
Running post-Hartree-Fock correlated wave function calculations for ground states.
Running calculations for excited states and open-shell species.
Using Q-Chem’s built-in basis sets, or specifying a user-defined basis set.
Using Q-Chem’s effective core potential capabilities.
Options available for exploring potential energy surfaces, such as determining critical points (transition states and local minima on a single surface, or minimum-energy crossing points between surfaces) as well as ab initio molecular dynamics.
Molecular properties and a posteriori wave function analysis.
Methods for molecules in complex environments, including implicit solvation models, QM/MM models, the Effective Fragment Potential, and density embedding.
Fragment-based approaches for efficient calculations on large systems, calculation of non-covalent interactions, and energy decomposition analysis.
Overview of the Optimize package used for determining molecular geometry critical points.
Overview of the AOInts library, which contains some of the fastest two-electron integral code currently available.
Quick-reference section containing an alphabetized list of job control variables.