1@Article{mra-cis, 2author ="Kottmann, Jakob S. and H{\"o}fener, Sebastian and Bischoff, Florian A.", 3title ="\href{http://dx.doi.org/10.1039/C5CP00345H}{Numerically accurate linear response-properties in the configuration-interaction singles (CIS) approximation}", 4journal ="Physical Chemistry Chemical Physics", 5year ="2015", 6volume ="17", 7issue ="47", 8pages ="31453-31462", 9publisher ="The Royal Society of Chemistry", 10doi ="10.1039/C5CP00345H", 11url ="http://dx.doi.org/10.1039/C5CP00345H", 12abstract ="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."} 13 14 15@article{nemo-I, 16 author = "Bischoff, Florian A.", 17 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}", 18 journal = "The Journal of Chemical Physics", 19 year = "2014", 20 volume = "141", 21 number = "18", 22 eid = 184105, 23 pages = "", 24 url = "http://scitation.aip.org/content/aip/journal/jcp/141/18/10.1063/1.4901021", 25 doi = "http://dx.doi.org/10.1063/1.4901021" 26}