Universität Mainz
Institut für Physikalische Chemie
Jakob-Welder-Weg 11
55099 Mainz
06131/ 392-3736
06131/ 392-3768
gauss@uni-mainz.dePROJECTS
Spin-adapted coupled-cluster theory for the treatment of low-spin open-shell states
PRINCIPAL INVESTIGATOR
|
Prof. Dr.
Jürgen Gauß Universität Mainz Institut für Physikalische Chemie Jakob-Welder-Weg 11 55099 Mainz 06131/ 392-3736 06131/ 392-3768 gauss@uni-mainz.de |
PROJECT RESEARCH ASSISTANT
ABSTRACT
To extend the applicability of coupled-cluster theory in
quantum chemical (multi-reference cases) is proposed. The initial
focus will be on open-shell singlet states (i.e., biradicals)
requiring at least two reference determinants. A spin-adapted
scheme is suggested based on the projection of Schrödinger and
spin eigenvalue equations onto excited configuration function.
For chemical applications, a computer program will be developed
that allows the efficient computation of molecular energies and
properties.