Tiresia: a code for molecular electronic continuum states and photoionization

The Tiresia program [1] provides access to numerically accurate solutions of the one-particle Schrödinger equation for highly excited states of complex polyatomic molecules, both bound and continuum, that cannot be described by conventional Quantum Chemistry approaches. It is based on an expansion of the required solution in a local multicentric basis set, with primitive functions built as products of a radial B-spline times a real spherical harmonic. In conjunction with Density Functional Theory (DFT), it has been extensively employed in a large variety of photoionization studies, also for rather large systems. Highly excited bound states as well as wavepacket propagation can also be accurately described. In fact, the flexibility of the basis essentially allows accurate solutions of linear operator equations, like Poisson or inhomogeneous perturbative equations, which are employed in the code. The program is parallelized with standard MPI-I instructions and makes extensive use of the Scalapack linear algebra library. Ancillary programs are available for the evaluation of photoionization cross sections and angular distributions from randomly to fully oriented molecules.