Q-Chem 4.3 User’s Manual

1.2 Chapter Summaries

Chapter 1:

General overview of the Q-Chem program, its features and capabilities, the people behind it, and contact information.

Chapter 2:

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

Chapter 3:

Basic attributes of the Q-Chem command line input.

Chapter 4:

Running ground-state self-consistent field calculations.

Chapter 5:

Running wavefunction-based correlation methods for ground states.

Chapter 6:

Running calculations for excited states and open-shell species.

Chapter 7:

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

Chapter 8:

Using Q-Chem’s effective core potential capabilities.

Chapter 9:

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 options.

Chapter 10:

Techniques available for computing molecular properties and performing post-calculation wavefunction analysis.

Chapter 11:

Techniques for molecules in complex environments. These include continuum and other chemical solvation models, mixed quantum/classical (QM/MM) models; the Effective Fragment Potential, density embedding, and methods for efficient calculation of intermolecular interactions.

Chapter 12:

Methods based on absolutely-localized molecular orbitals and fragment-based methods for efficient calculations in large systems.

Appendix A:

Optimize package used in Q-Chem for determining molecular geometry critical points.

Appendix B:

Q-Chem’s AOINTS library, which contains some of the fastest two-electron integral code currently available.

Appendix C:

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