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}