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.
How to Read this Manual
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
- Chapter 3
- explains how to customize the program parameters
and input/output files. It also explains the
- 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
- Appendix C
- describes the input for the multiple histogram
method (MHM) program.