Speaker
Description
Highly accurate excited state energies in H2 provide a reliable method for
determination of its ionization energy. We present H2SOLV - our numerical
package capable of high-precision calculations of $\Sigma$ and $\Pi$ bound
states of H2. Based on efficient method for calculations of two-center
two-electron integrals with wavefunction represented as a linear combination
of explicitly correlated exponential (Ko{\l}os-Wolniewicz) functions, it
allows for multithreaded, large-scale computations limited only by the
computer resources available and can produce highly accurate results.
We present results of exemplary application of our computational method for
obtaining accurate Born-Oppenheimer energies, as well as dynamic
polarizability calculations for different hydrogen isotopologues and to
variational calculations of splitting energy between the lowest states of H2
for studies of long-range asymptotics of exchange energy.
