General description of the manual

The manual is divided into three main sections:

The Installation Guide (Chapter 3--4) describes the installation and configuration of the DALTON program. Although of interest primarily to those installing the program, the section describes the program's use of memory and the default settings for various parameters in the program and how they may be changed. Thus, we strongly recommend that all users read through this section at least once.

The User's Guide (Chapter 5--20) will be the most important part of this manual for most users. These chapters provide a short introduction on how to do a calculation with the DALTON program, considering both the supplied job run script dalton as well as some examples of input files for a complete run of the program. A short description of the different output files is also given.

These chapters also describe the input file needed to calculate different molecular properties. Some suggestions for how to do a calculation most efficiently, as well as recommendations for basis sets to be used when calculating non-standard molecular properties are also included. Although highly biased, we still hope that they may be of some use to the user. These are the most useful sections for ordinary calculations done with the DALTON program.

In these chapters there are boxes indicating what we call reference literature. This reference literature not only serve as the best introduction to the implementational aspects of a given calculational procedure, but is also our recommended reference in published work employing specific parts of the code.

The Reference Manual (Chapter 21--27) will for most calculations be of little use to the ordinary user apart from Chapter 23, which describes the most important file in any quantum chemistry calculation: the description of the molecule being studied. However, all possible keywords that may be given to direct the calculation using DALTON is documented in this Reference Manual.

Appendix A gives a description of various tools provided to us from different users for pre- or post-processing of DALTON input/output.

Before starting we thus recommend reading the following chapters: 5, 6, and 23, and one or more of chapters 7--20, depending on the calculations you would like to do with the program. Chapters 3 and 4 are also highly recommended.

Questions and bug reports should be directed to dalton-admin@kjemi.uio.no. Help on input and/or error messages produced during execution of the program should be directed to the DALTON mailing list, dalton-users@kjemi.uio.no.