Main input groups in the **WAVE FUNCTIONS input module

The main input groups (those with the "*" prompt) are listed here and the full descriptions are given in the designated sections.

The first input group is always required in order to specify the type of calculation, and follows immediately after the **WAVE FUNCTIONS keyword.

The remaining input groups may be specified in any order. In this chapter they are grouped alphabetically, although the short presentation below gather them according to purpose.

The following two input groups are used to modify the molecular environment by adding field-dependent terms in the Hamiltonian and by invoking the self-consistent reaction field model for solvent effects, respectively:

Section 24.2.8 *HAMILTONIAN

Section 24.2.16 *SOLVENT

The next input group specifies the configurations included in the MCSCF and CI wave functions:

Section 24.2.5 *CONFIGURATION INPUT

The two next groups are used to specify initial orbitals and initial guess for the CI vector:

Section 24.2.12 *ORBITAL INPUT

Section 24.2.4 *CI VECTOR

The two following input groups control the second-order MCSCF optimization:

Section 24.2.11 *OPTIMIZATION

Section 24.2.17 *STEP CONTROL

The next five groups have special input only relevant for the respective calculation types:

Section 24.2.15 *SCF INPUT

Section 24.2.6 *DFT INPUT

Section 24.2.9 *MP2 INPUT

Section 24.2.10 *NEVPT2 INPUT

Section 24.2.3 *CI INPUT

The next section is used to select some types of analysis of the final Hartree-Fock, DFT, MCSCF, or CI wave function:

Section 24.2.13 *POPULATION ANALYSIS

The next section is used to change the default integral transformation and specify any final integral transformation after convergence (a program following SIRIUS may need a higher transformation level):

Section 24.2.18 *TRANSFORMATION

The next two input groups control the amount of printed output and collect options not fitting in any of the other groups:

Section 24.2.14 *PRINT LEVELS

Section 24.2.2 *AUXILIARY INPUT

Finally we note that there is an input module controlling the calculation of coupled cluster wave functions. This is treated in a separate chapter:

Chapter 27 *CC INPUT

The wave function input is finished when a line is encountered beginning with two stars, for example

   **END OF DALTON INPUT

or

   **MOLORB
   ... formatted molecular orbitals coefficients
   **END OF DALTON INPUT

The **MOLORB keyword or the **NATORB keyword must be somewhere on the input file and be followed by molecular orbital coefficients if the option for formatted input of molecular orbitals has been specified. Apart from this requirement, arbitrary information can be written to the following lines of the input file.