General notes for the SIRIUS input reference manual

SIRIUS is the part of the code that computes the wave function/density.

The following sections contain a list of all generally relevant keywords to SIRIUS, only currently inactive keywords and some special debug options are omitted.

1. The input for the wave function section must begin with

   **WAVE FUNCTIONS
   

   with no leading blanks. The preceding lines in the input file may contain arbitrary information.

2. Input is directed by keywords written in upper case. Only the first 7 characters including the prompt are significant. The keywords are divided in a number of main input groups. Each main input group is initiated by a "*". For example

   *ORBITAL INPUT
   

   marks the beginning of the input group for orbital input.

3. The keywords belonging to one of the main input groups begin with the prompt ".".
4. Keywords that are necessary to specify are marked by "Required". For other keywords the default values can be used in ordinary runs.
5. Any keyword line beginning with a "!" or will be treated as a comment line. An illegal keyword will cause a dump of all keywords for the current input section.
6. A dump of keywords can be obtained in any input section by specifying the keyword ".OPTIONS". For example, the input

   **WAVE FUNCTIONS
   .OPTIONS
   **END OF DALTON INPUT
   

   will cause a dump of the labels for the main input groups in SIRIUS, while

   **WAVE FUNCTIONS
   *ORBITAL INPUT
   .OPTIONS
   **END OF DALTON INPUT
   

   will cause a dump of the labels for the "*ORBITAL INPUT" input group in SIRIUS.

7. The SIRIUS input is finished with a line beginning with two stars, e.g.

   **END OF DALTON INPUT