An ab initio method for approximation of the frozen molecular fragment

This publication has 17 references indexed in Scilit:

• MRD‐CI calculations of proton affinity within the ab initio method for approximation of the frozen molecular fragment
  Journal of Computational Chemistry, 1990
• Ab-InitioMRD-CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment I. H3C-NO2 decomposition in nitromethane
  International Journal of Quantum Chemistry, 1988
• A valence-space-only approach to the calculation of the electronic structure of many electron systems
  Molecular Physics, 1986
• Molecular calculations with the nonempirical ab initioMODPOT, VRDDO, and MODPOT/VRDDO procedures. XI. Theoretical study of the [C₆H₅OH ⃛OC₆H₅]⁻ molecular complex: Ab initioMODPOT/VRDDO calculations and electrostatic molecular potential contour maps
  International Journal of Quantum Chemistry, 1980
• A new general methodology for deriving transferable atomic potentials in molecules
  The Journal of Chemical Physics, 1979
• Molecular calculations with the MODPOT, VRDDO, and MODPOT/VRDDO procedures: I. HF, F2, HCl, Cl2, formamide, pyrrole, pyridine, and nitrobenzene
  International Journal of Quantum Chemistry, 1976
• A “Level–Shifting” method for converging closed shell Hartree–Fock wave functions
  International Journal of Quantum Chemistry, 1973
• Ab initio molecular orbital calculations of the ground and excited states of the permanganate and chromate ions
  Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1970
• Construction of Some Molecular Orbitals to Be Approximately Invariant for Changes from One Molecule to Another
  Reviews of Modern Physics, 1960
• New Method for Calculating Wave Functions in Crystals and Molecules
  Physical Review B, 1959