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 section.
- Enabling the option rpaprof will output additional timings information.