The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry.

Authors: 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, Itamar, Brozell, Scott R., Carter, Emily A., Das, Anita, Gidofalvi, Gergely, González, Leticia, Hase, William L., Kedziora, Gary, Kertesz, Miklos, Kossoski, Fábris

Source: Journal of Chemical Physics; 4/7/2020, Vol. 152 Issue 13, p1-22, 22p, 6 Diagrams, 3 Charts, 6 Graphs

Subject Terms: SURFACE dynamics, COMPLEX compounds, ELECTRON configuration, COMPUTER workstation clusters, VIBRONIC coupling, SPIN-orbit interactions, QUANTUM chemistry

Theoretical Investigation of the Binding Energies of the Iodide Ion and Xenon Atom with Decaborane.

Authors: Sioutis, Ilias, Pitzer, Russell M.

Source: Journal of Physical Chemistry A; November 16 2006, Vol. 110 Issue 45, p12528-12534, 7p

Atomic self-consistent-field program by the basis set expansion method: Columbus version

Authors: Pitzer, Russell M.

Source: In Computer Physics Communications 2005 170(3):239-264

Structure and spectra of UO2F2 and its hydrated species.

Authors: Wang, Qi, Pitzer, Russell M.

Source: Journal of Physical Chemistry A; September 13 2001, Vol. 105 Issue 36, p8370-8375, 6p

Actinyl ions in Cs2UO2Cl4.

Authors: Matsika, Spiridoula, Pitzer, Russell M.

Source: Journal of Physical Chemistry A; January 25 2001, Vol. 105 Issue 3, p637-645, 9p

Intensities in the spectra of actinyl ions.

Authors: Matsika, Spiridoula, Pitzer, Russell M., Reed, Donald T.

Source: Journal of Physical Chemistry A; December 28 2000, Vol. 104 Issue 51, p11983-11992, 10p

Electronic spectrum of the NpO22+ and NpO2+ ions.

Authors: Matsika, Spiridoula, Pitzer, Russell M.

Source: Journal of Physical Chemistry A; May 4 2000, Vol. 104 Issue 17, p4064-4068, 5p

Application of relativistic quantum chemistry to the electronic energy levels of the uranyl ion.

Authors: Zhang, Zhiyong, Pitzer, Russell M.

Source: Journal of Physical Chemistry A; August 26 1999, Vol. 103 Issue 34, p6880-6886, 7p

Spin-orbit configuration interaction using the graphical unitary group approach and relativistic core potential and spin-orbit operators.

Authors: Yabushita, Satoshi, Zhang, Zhiyong, Pitzer, Russell M.

Source: Journal of Physical Chemistry A; July 22 1999, Vol. 103 Issue 29, p5791-5800, 10p

Spin-orbit splittings in Mg+-neutral complexes.

Authors: Matsika, Spiridoula, Pitzer, Russell M.

Source: Journal of Physical Chemistry A; February 26 1998, Vol. 102, p1652-1656, 5p

Electronic structure and spectra of uranocene.

Authors: Chang, Agnes H. H., Pitzer, Russell M.

Source: Journal of the American Chemical Society; March 29 1989, Vol. 111, p2500-2507, 8p

Atomic self-consistent-field program by the basis set expansion method: Columbus version

Authors: Pitzer, Russell M.

Source: In Computer Physics Communications August 2012 183(8):1841-1842

Isaiah Shavitt.

Authors: Kaldor, Uzi, Pitzer, Russell M.

Source: Journal of Physical Chemistry; April 11 1996, Vol. 100, p6017-6022, 6p

Electronic structures of C28H4 and Hf@C28H4 and their ions. SCF calculations.

Authors: Tuan, Debbie Fu-Tai, Pitzer, Russell M.

Source: Journal of Physical Chemistry; April 11 1996, Vol. 100, p6277-6283, 7p

Electronic structure of C28, Pa@C28, and U@C28.

Authors: Zhao, Ke, Pitzer, Russell M.

Source: Journal of Physical Chemistry; March 21 1996, Vol. 100, p4798-4802, 5p

Electronic structure of Hf@C28 and its ions. 2. CI calculations.

Authors: Tuan, Debbie Fu-Tai, Pitzer, Russell M.

Source: Journal of Physical Chemistry; October 12 1995, Vol. 99, p15069-15073, 5p

Electronic structure of Hf@C28 and its ions. 1. SCF calculations.

Authors: Tuan, Debbie Fu-Tai, Pitzer, Russell M.

Source: Journal of Physical Chemistry; June 15 1995, Vol. 99, p9762-9767, 6p

Ab initio calculations of dirhenium complexes using relativistic effective core potentials.

Authors: Blaudeau, Jean-Philippe, Ross, Richard B., Pitzer, Russell M.

Source: Journal of Physical Chemistry; July 21 1994, Vol. 98, p7123-7127, 5p

Ab initio studies of ligand effects on the metal-metal bond in dimolybdenum complexes.

Authors: Blaudeau, Jean-Philippe, Pitzer, Russell M.

Source: Journal of Physical Chemistry; April 28 1994, Vol. 98, p4575-4579, 5p

C60 and its ions: electronic structure, ionization potentials, and excitation energies.

Authors: Chang, Agnes H. H., Ermler, Walter C., Pitzer, Russell M.

Source: Journal of Physical Chemistry; November 14 1991, Vol. 95, p9288-9291, 4p