12.4 Comments on the Output
- The most important output for rirpa are the Hartree-Fock (HXX) energy and
the RIRPA correlation energy which are written to the standard output.
- The optimal scaling parameter for the quadrature grid is printed together
with a sensitivity parameter. The sensitivity parameter provides a numerical
estimate for the error in the numerical integration used to evaluate EC RIRPA.
Experience demonstrates that the sensitivity parameter correlates well with
the condition number of the matrix Q. Small gap systems have large condition
numbers and therefore require large grids. An estimate of the number of
eigenvalues smaller than 0.05 H is given and if necessary, a warning to increase
the grid size is printed to standard output.
- The molecular dipole and quadrupole moments are written to the standard
output whenever a gradient calculation is carried out.
- Rotational constants are provided in the rirpa output below the coodinates
- Enabling the option rpaprof will output additional timings information.