@Article{mra-cis,
author ="Kottmann, Jakob S. and H{\"o}fener, Sebastian and Bischoff, Florian A.",
title  ="\href{http://dx.doi.org/10.1039/C5CP00345H}{Numerically accurate linear response-properties in the configuration-interaction singles (CIS) approximation}",
journal  ="Physical Chemistry Chemical Physics",
year  ="2015",
volume  ="17",
issue  ="47",
pages  ="31453-31462",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/C5CP00345H",
url  ="http://dx.doi.org/10.1039/C5CP00345H",
abstract  ="In the present work{,} we report an efficient implementation of configuration interaction singles (CIS) excitation energies and oscillator strengths using the multi-resolution analysis (MRA) framework to address the basis-set convergence of excited state computations. In MRA (ground-state) orbitals{,} excited states are constructed adaptively guaranteeing an overall precision. Thus not only valence but also{,} in particular{,} low-lying Rydberg states can be computed with consistent quality at the basis set limit a priori{,} or without special treatments{,} which is demonstrated using a small test set of organic molecules{,} basis sets{,} and states. We find that the new implementation of MRA-CIS excitation energy calculations is competitive with conventional LCAO calculations when the basis-set limit of medium-sized molecules is sought{,} which requires large{,} diffuse basis sets. This becomes particularly important if accurate calculations of molecular electronic absorption spectra with respect to basis-set incompleteness are required{,} in which both valence as well as Rydberg excitations can contribute to the molecule{'}s UV/VIS fingerprint."}


@article{nemo-I,
   author = "Bischoff, Florian A.",
   title = "\href{http://scitation.aip.org/content/aip/journal/jcp/141/18/10.1063/1.4901021}{Regularizing the molecular potential in electronic structure calculations. {I}. {SCF} methods}",
   journal = "The Journal of Chemical Physics",
   year = "2014",
   volume = "141",
   number = "18", 
   eid = 184105,
   pages = "",
   url = "http://scitation.aip.org/content/aip/journal/jcp/141/18/10.1063/1.4901021",
   doi = "http://dx.doi.org/10.1063/1.4901021" 
}