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
LISCHKA, Hans, SHEPARD, Ron, ZHIYONG ZHANG, PITZER, Russell M, SHAVITT, Isaiah, DALLOS, Michal, MÜLLER, Thomas, SZALAY, Péter G, SETH, Michael, KEDZIORA, Gary S, YABUSHITA, Satoshi
Published in PCCP. Physical chemistry chemical physics (Print) (2001)
Published in PCCP. Physical chemistry chemical physics (Print) (2001)
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Conference Proceeding
Journal Article
Tribute to Russell M. Pitzer
Shavitt, Isaiah
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12.11.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12.11.2009)
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Journal Article
Does the A·T or G·C Base-Pair Possess Enhanced Stability? Quantifying the Effects of CH···O Interactions and Secondary Interactions on Base-Pair Stability Using a Phenomenological Analysis and ab Initio Calculations
Quinn, Jordan R, Zimmerman, Steven C, Del Bene, Janet E, Shavitt, Isaiah
Published in Journal of the American Chemical Society (31.01.2007)
Published in Journal of the American Chemical Society (31.01.2007)
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Journal Article
An ab initio study of symmetry breaking in calculations on the first excited singlet state of N2H2
Del Bene, Janet E, Kim, Kyungsun, Shavitt, Isaiah
Published in Canadian journal of chemistry (01.02.1991)
Published in Canadian journal of chemistry (01.02.1991)
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Journal Article
Does the A.T or G.C base-pair possess enhanced stability? Quantifying the effects of CH...O interactions and secondary interactions on base-pair stability using a phenomenological analysis and ab initio calculations
Quinn, Jordan R, Zimmerman, Steven C, Del Bene, Janet E, Shavitt, Isaiah
Published in Journal of the American Chemical Society (31.01.2007)
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Published in Journal of the American Chemical Society (31.01.2007)
Journal Article
Reducing I/O costs for the eigenvalue procedure in large-scale configuration interaction calculations
Shepard, Ron, Shavitt, Isaiah, Lischka, Hans
Published in Journal of computational chemistry (01.08.2002)
Published in Journal of computational chemistry (01.08.2002)
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Journal Article