The DALTON.INP file contains the keywords telling the program
what kind of atomic integrals are wanted
(HERMIT, in the
**INTEGRALS input module), what kind of wave
function is to be used (SIRIUS, in the
**WAVE FUNCTIONS input
module), what kind of molecular properties are
to be evaluated (ABACUS, in the
**PROPERTIES input module), and
finally which response functions that are to
be evaluated (RESPONSE, in
the
**RESPONSE input module).
This input file is described in detail in several of the subsequent chapters, and we will only give a few examples of input files here and shortly explain what they do, in order to give the user a flavor of the input and the computational possibilities of DALTON.