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. |