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 .