Laimutis Bytautas

Molecule intrinsic minimal basis sets. I. Exact resolution of <i>ab initio</i> optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals

Wen‐Cai Lu, Cai‐Zhuang Wang, M. W. Schmidt et al. · The Journal of Chemical Physics · 2004 · 170 citations

Engineering, Computational Chemistry, Chemistry +16

Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy

Laimutis Bytautas, Thomas M. Henderson, Carlos A. Jiménez-Hoyos et al. · The Journal of Chemical Physics · 2011 · 155 citations

Engineering, Many-body Quantum Physic, Seniority Number +18

Correlation energy extrapolation by intrinsic scaling. IV. Accurate binding energies of the homonuclear diatomic molecules carbon, nitrogen, oxygen, and fluorine

Laimutis Bytautas, Klaus Ruedenberg · The Journal of Chemical Physics · 2005 · 107 citations

Engineering, Binding Energies, Natural Sciences +12

Graphitic Edges and Unpaired π-Electron Spins

Douglas J. Klein, Laimutis Bytautas · The Journal of Physical Chemistry A · 1999 · 107 citations

Accurate <i>ab initio</i> potential energy curve of O2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum

Laimutis Bytautas, Nikita Matsunaga, Klaus Ruedenberg · The Journal of Chemical Physics · 2010 · 89 citations