4 Input options. The INPUT.txt file

A typical INPUT.txt file is given in the Appendix . Below we describe the most important parameters of the input. Most of the parameters have reliable default values, which will be used if you skip them in the input file (this allows you to have extremely short input files!). Those options that have no default, and should always be specified. Please consult online utilities at http://han.ess.sunysb.edu — these help to prepare the INPUT.txt file, molecular files, and analyze some of results. Section 7 of this Manual briefly discusses these utilities.