Münster 1999 – wissenschaftliches Programm

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CP: Chemische Physik

CP 26: Poster: Spektroskopie

CP 26.18: Poster

Montag, 22. März 1999, 18:00–20:00, R52/R72

Massively Parallel State Selecting Multi-Reference Configuration Interaction — •P. Stampfu"s and W. Wenzel — Universit"at Dortmund, Institut f"ur Physik, Lehrstuhl Theoretische Physik I, Otto-Hahn-Str. 4, 44221 Dortmund

We have developed a massively parallel implementation of the state-selecting MRD-CI procedure by Buenker and Peyerimhoff for architectures with distributed memory. Using an orbital partitioning scheme we are able to selectively include triple- and quadruple excitations of a chosen set of reference configurations in the calculations. We have aplied this methodology in calculations of the electron affinity of O₂ in large basis sets up to aug-cc-pV5Z. We demonstrate that for this simple molecule large basis sets are required to obtain at least the correct sign of the electron affinity.