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Columbus—a program system for advanced multireference theory calculations

, , , , , и . Wiley Interdisciplinary Reviews: Computational Molecular Science, 1 (2): 191--199 (марта 2011)
DOI: 10.1002/wcms.25

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Hans Lischka

Hans-Georg Lischka

Hans-Ulrich Lischka

Helmut Lischka

Sabine Lischka

 

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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, , , , , , , , , и 1 other автор(ы). Phys. Chem. Chem. Phys., 3 (5): 664-673 (января 2001)Columbus—a program system for advanced multireference theory calculations, , , , , и . Wiley Interdisciplinary Reviews: Computational Molecular Science, 1 (2): 191--199 (марта 2011)Supporting Molecular Modeling Workflows within a Grid Services Cloud., , , , , и . ICCSA (4), том 6019 из Lecture Notes in Computer Science, стр. 13-28. Springer, (2010)A multi-descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π-Conjugation versus charge effects., , , , , , , и . J. Comput. Chem., 45 (12): 863-877 (мая 2024)A grid services cloud for molecular modelling workflows., , , , , и . IJWGS, 6 (2): 176-195 (2010)Reducing I/O costs for the eigenvalue procedure in large-scale configuration interaction calculations., , и . J. Comput. Chem., 23 (11): 1121-1125 (2002)Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S0 surface of H2CO and the T1 and T2 surfaces of acetylene., , , , и . J. Comput. Chem., 23 (5): 576-583 (2002)Parallel computing in quantum chemistry - Message passing and beyond for a general ab initio program system., , , и . Future Gener. Comput. Syst., 11 (4-5): 445-450 (1995)The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study., , , , , и . J. Comput. Chem., 32 (7): 1217-1227 (2011)Adsorption of organic substances on broken clay surfaces: A quantum chemical study., , , , и . J. Comput. Chem., 24 (15): 1853-1863 (2003)