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 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 chpater they are grouped alphabetcially, 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  *HAMILTONIAN  

Section  *SOLVENT CALCULATION  

The following input group describes additional field-dependent terms in the Hamiltonian :

Section  *HAMILTONIAN  

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

Section  *CONFIGURATION INPUT  

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

Section  *ORBITAL INPUT  

Section  *CI VECTOR  

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

Section  *OPTIMIZATION  

Section  *STEP CONTROL  

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

Section  *CI INPUT  

Section  *HF INPUT  

Section  *MP2 INPUT  

The next section is used to select some types of analysis of the final MCSCF or CI wave function:

Section  *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  *TRANSFORMATION  

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

Section  *PRINT LEVELS  

Section  *AUXILLIARY INPUT  

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

   **END OF INPUT

or

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

• **WAVE FUNCTIONS
• *AUXILLIARY INPUT
• *CI INPUT
• *CI VECTOR
• *CONFIGURATION INPUT
• *HAMILTONIAN
• *HF INPUT
• *MP2 INPUT
• *OPTIMIZATION
• *ORBITAL INPUT
• *POPULATION ANALYSIS
• *PRINT LEVELS
• *SOLVENT INPUT
• *STEP CONTROL
• *TRANSFORMATION