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1.1 About This Manual

1.1.2 Chapter Summaries

(February 4, 2022)
Ch. 1:

General overview of Q-Chem’s features, contributors, and contact information.

Ch. 2:

Procedures to install, test, and run Q-Chem on your machine.

Ch. 3:

Overview of the Q-Chem command-line input.

Ch. 4:

Running ground-state self-consistent field calculations.

Ch. 5:

Details specific to running density functional theory (DFT) calculations.

Ch. 6:

Running post-Hartree-Fock correlated wave function calculations for ground states.

Ch. 7:

Running calculations for excited states and open-shell species.

Ch. 8:

Using Q-Chem’s built-in basis sets, or specifying a user-defined basis set.

Ch. 9:

Using Q-Chem’s effective core potential capabilities.

Ch. 10:

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.

Ch. 11:

Molecular properties and a posteriori wave function analysis.

Ch. 12:

Methods for molecules in complex environments, including implicit solvation models, QM/MM models, the Effective Fragment Potential, and density embedding.

Ch. 13:

Fragment-based approaches for efficient calculations on large systems, calculation of non-covalent interactions, and energy decomposition analysis.

App. A:

Overview of the Optimize package used for determining molecular geometry critical points.

App. B:

Overview of the AOInts library, which contains some of the fastest two-electron integral code currently available.

App. C:

Quick-reference section containing an alphabetized list of job control variables.