The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry
Lischka, Hans, Shepard, Ron, Müller, Thomas, Szalay, Péter G, Pitzer, Russell M, Aquino, Adelia J A, Araújo do Nascimento, Mayzza M, Barbatti, Mario, Belcher, Lachlan T, Blaudeau, Jean-Philippe, Borges, Jr, Itamar, Brozell, Scott R, Carter, Emily A, Das, Anita, Gidofalvi, Gergely, González, Leticia, Hase, William L, Kedziora, Gary, Kertesz, Miklos, Kossoski, Fábris, Machado, Francisco B C, Matsika, Spiridoula, do Monte, Silmar A, Nachtigallová, Dana, Nieman, Reed, Oppel, Markus, Parish, Carol A, Plasser, Felix, Spada, Rene F K, Stahlberg, Eric A, Ventura, Elizete, Yarkony, David R, Zhang, Zhiyong
Published in The Journal of chemical physics (07.04.2020)
Published in The Journal of chemical physics (07.04.2020)
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Journal Article
Resonant X-ray Enhancement of the Auger Effect in High-Z Atoms, Molecules, and Nanoparticles: Potential Biomedical Applications
Pradhan, Anil K, Nahar, Sultana N, Montenegro, Maximiliano, Yu, Yan, Zhang, H. L, Sur, Chiranjib, Mrozik, Michael, Pitzer, Russell M
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
Autobiography of Russell M. Pitzer
Pitzer, Russell M
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
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
Performance Optimization of Tensor Contraction Expressions for Many-Body Methods in Quantum Chemistry
Hartono, Albert, Lu, Qingda, Henretty, Thomas, Krishnamoorthy, Sriram, Zhang, Huaijian, Baumgartner, Gerald, Bernholdt, David E, Nooijen, Marcel, Pitzer, Russell, Ramanujam, J, Sadayappan, P
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
Spin−Orbit Configuration Interaction Using the Graphical Unitary Group Approach and Relativistic Core Potential and Spin−Orbit Operators
Yabushita, Satoshi, Zhang, Zhiyong, Pitzer, Russell M
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.07.1999)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.07.1999)
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Journal Article
Actinyl Ions in Cs2UO2Cl4
Matsika, Spiridoula, Pitzer, Russell M
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.01.2001)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.01.2001)
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Journal Article
Automatic code generation for many-body electronic structure methods: the tensor contraction engine
Auer, Alexander A., Baumgartner, Gerald, Bernholdt, David E., Bibireata, Alina, Choppella, Venkatesh, Cociorva, Daniel, Gao, Xiaoyang, Harrison, Robert, Krishnamoorthy, Sriram, Krishnan, Sandhya, Lam, Chi-Chung, Lu, Qingda, Nooijen, Marcel, Pitzer, Russell, Ramanujam, J., Sadayappan, P., Sibiryakov, Alexander
Published in Molecular physics (20.01.2006)
Published in Molecular physics (20.01.2006)
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Journal Article
Gas-Phase Reactions of Hydrocarbons with An+ and AnO+ (An = Th, Pa, U, Np, Pu, Am, Cm): The Active Role of 5f Electrons in Organoprotactinium Chemistry
Gibson, John K, Haire, Richard G, Marçalo, Joaquim, Santos, Marta, Pires de Matos, António, Mrozik, Michael K, Pitzer, Russell M, Bursten, Bruce E
Published in Organometallics (30.07.2007)
Published in Organometallics (30.07.2007)
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Journal Article
Assessment of the Accuracy of Shape-Consistent Relativistic Effective Core Potentials Using Multireference Spin−Orbit Configuration Interaction Singles and Doubles Calculations of the Ground and Low-Lying Excited States of U4+ and U5
Beck, Eric V, Brozell, Scott R, Blaudeau, Jean-Philippe, Burggraf, Larry W, Pitzer, Russell M
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
Assessment of the accuracy of shape-consistent relativistic effective core potentials using multireference spin-orbit configuration interaction singles and doubles calculations of the ground and low-lying excited states of U(4+) and U(5+)
Beck, Eric V, Brozell, Scott R, Blaudeau, Jean-Philippe, Burggraf, Larry W, Pitzer, Russell M
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
Relativistic and correlation effects for element 105 (hahnium, Ha): a comparative study of M and MO (M = Nb, Ta, Ha) using energy-adjusted ab initio pseudopotentials
Dolg, Michael, Stoll, Hermann, Preuss, Heinzwerner, Pitzer, Russell M
Published in Journal of physical chemistry (1952) (01.06.1993)
Published in Journal of physical chemistry (1952) (01.06.1993)
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Journal Article