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Issue 5, 2001
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High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density

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Abstract

Development of several new computational approaches within the framework of multi-reference ab initio molecular electronic structure methodology and their implementation in the COLUMBUS program system are reported. These new features are: calculation of the analytical MR-CI gradient for excited states based on state-averaged MCSCF orbitals, the extension of the MR-ACPF/AQCC methods to excited states in the framework of linear-response theory, spin–orbit CI for molecules containing heavy atoms and the development of a massively-parallel code for the computation of the one- and two-particle density matrix elements. Illustrative examples are given for each of these cases.

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Publication details

The article was received on 05 Oct 2000, accepted on 31 Oct 2000 and first published on 18 Dec 2000


Article type: Paper
DOI: 10.1039/B008063M
Citation: Phys. Chem. Chem. Phys., 2001,3, 664-673
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    High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density

    H. Lischka, R. Shepard, R. M. Pitzer, I. Shavitt, M. Dallos, T. Müller, P. G. Szalay, M. Seth, G. S. Kedziora, S. Yabushita and Z. Zhang, Phys. Chem. Chem. Phys., 2001, 3, 664
    DOI: 10.1039/B008063M

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