How to Read this Manual

While the example inputs cover the most common standard applications of a quantum chemistry program like deMon2k, there is much more to learn about input possibilities. Eventually, you will want to control specific parts of a calculation or you will need more output information. Then you will need to consult this manual for the necessary keyword information. Each keyword section is self-contained, i.e. you can read the section about a keyword without knowing the preceding ones. However, all keyword sections assume that you have read Chapters 1 and 3.

For example, suppose you want to print molecular orbitals (MOs). The Table of Contents will lead you to Section 4.12.2, which describes the PRINT keyword. The concept of keywords and options, as well as their notation in this Guide, is described in Chapter 3. It will take you just a moment to construct the input line for printing molecular orbitals if you have already read chapter 3. It could be quite frustrating if you haven't. So it is best to read at least this and the third Chapter now. Here is a brief sketch of the chapter contents:

Chapter 1

reviews the history of deMon2k and provides a brief background for its use.

Chapter 2

gives an overview about how to install and run the program using the scripts that come with the deMon2k distribution.

Chapter 3

explains how to customize the program parameters and input/output files. It also explains the input syntax.

Chapter 4

gives a detailed description of all input keywords and their options.

Appendix A

describes the automatic generation of auxiliary fitting function sets.

Appendix B

lists the test cases that come with the deMon2k distribution.

Appendix C

describes the input for the multiple histogram method (MHM) program.