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Bjoern O. Roos
Researcher at Lund University
Publications - 39
Citations - 5252
Bjoern O. Roos is an academic researcher from Lund University. The author has contributed to research in topics: Excited state & Ab initio. The author has an hindex of 24, co-authored 39 publications receiving 4926 citations. Previous affiliations of Bjoern O. Roos include University of Virginia.
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Second-order perturbation theory with a CASSCF reference function
TL;DR: In this article, the second-order perturbation theory based on a CASSCF reference state is derived and implemented, where the first-order wave function includes the full space of interacting states and the zeroth-order Hamiltonian reduces to the MOller-Plesset Hamiltonian for a closed shell reference state.
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The restricted active space self-consistent-field method, implemented with a split graph unitary group approach
TL;DR: In this article, an MCSCF method based on a restricted active space (RAS) type wave function has been implemented, which is an extension of the complete active space formalism.
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Theoretical study of the internal charge transfer in aminobenzonitriles
TL;DR: In this article, the lower excited states for the molecules aminobenzonitrile (ABN) and DMABN were studied as a function of the twisting and wagging motion of the amino group.
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Theoretical Study of the Electronic Spectra of Uracil and Thymine
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Theoretical Study of the Electronic Spectra of Cyclopentadiene, Pyrrole, and Furan
TL;DR: In this article, the electronic spectra of the title molecules were studied using a newly proposed quantum chemical approach for ab initio calculations of dynamic electron correlation effects in molecular systems: multiconfigurational second-order perturbation theory (CASPT2).