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Pure Appl. Chem., 2000, Vol. 72, No. 8, pp. 1405-1423

http://dx.doi.org/10.1351/pac200072081405

Quantum chemistry in the 21st century (Special topic article)

Christopher J. Barden and Henry F. Schaefer, III

Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602 USA

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  • Flores-Moreno Roberto, Posada Edwin, Moncada Félix, Romero Jonathan, Charry Jorge, Díaz-Tinoco Manuel, González Sergio A., Aguirre Néstor F., Reyes Andrés: LOWDIN: The any particle molecular orbital code. Int. J. Quantum Chem. 2014, 114, 50. <http://dx.doi.org/10.1002/qua.24500>
  • Oliveira Boaz Galdino de: Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H−δ⋯H+δ dihydrogen bonds. Phys. Chem. Chem. Phys. 2013, 15, 37. <http://dx.doi.org/10.1039/c2cp41749a>
  • RAHALKAR ANUJA P, GADRE SHRIDHAR R: Tailoring approach for obtaining molecular orbitals of large systems#. J Chem Sci 2012, 124, 149. <http://dx.doi.org/10.1007/s12039-011-0202-4>
  • Khait Yuriy G., Jiang Wanyi, Hoffmann Mark R.: On the inclusion of triple and quadruple electron excitations into MRCISD for multiple states. chem phys letts 2010, 493, 1. <http://dx.doi.org/10.1016/j.cplett.2010.04.060>
  • Echenique Pablo, Alonso J. L.: A mathematical and computational review of Hartree–Fock SCF methods in quantum chemistry. Mole Phys 2007, 105, 3057. <http://dx.doi.org/10.1080/00268970701757875>
  • Pérez-Jiménez Ángel, Pérez-Jordá José: Combining multiconfigurational wave functions with correlation density functionals: A size-consistent method based on natural orbitals and occupation numbers. Phys Rev A 2007, 75, 012503. <http://dx.doi.org/10.1103/PhysRevA.75.012503>
  • Giordano Domenico: Impact of the Born-Oppenheimer Approximation on Aerothermodynamics. Journal of Thermophysics and Heat Transfer 2007, 21, 647. <http://dx.doi.org/10.2514/1.27646>
  • Ganesh V., Dongare Rameshwar K., Balanarayan P., Gadre Shridhar R.: Molecular tailoring approach for geometry optimization of large molecules: Energy evaluation and parallelization strategies. J Chem Phys 2006, 125, 104109. <http://dx.doi.org/10.1063/1.2339019>
  • Filatov Michael, Cremer Dieter: Revision of the Dissociation Energies of Mercury Chalcogenides—Unusual Types of Mercury Bonding. Chem Eur J of Chem Phys 2004, 5, 1547. <http://dx.doi.org/10.1002/cphc.200301207>