Input Format

The psi3 module searches through the default keyword path (first PSI then DEFAULT) for the following keywords:

JOBTYPE = string

This keyword specifies what kind of calculation to run.

WFN = string

This keyword specifies the type of wave function.

REFERENCE = string

This keyword specifies the spin-reference.

DERTYPE = string

This keyword specifies the order of the derivative to be used. The default is none.

OPT = boolean

Set equal to true if performing a geometry optimization. The default is false.

CHECK = boolean

If true, psi3 will parse your input file and print the sequence of programs to be executed to STDOUT. The default is false.

EXEC = string vector

The EXEC vector contains a list of commands to be executed by psi3. Explicit commands can be entered in double quotes, or preset variables can be entered using the convention $variable, e.g.

psi: (
  exec = ("ints")
)

or

psi: (
  ints = "ints"
  exec = ($ints)
)