MOLFDIR related publications:


Development
  1. P.J.C.Aerts, "Use of molecular symmetry in Hartree-Fock-Dirac SCF calculations", Chem.Phys.Lett. 104, 28 (1984).
  2. P.J.C.Aerts and W.C.Nieuwpoort, "Hartree-Fock-Dirac Calculations on closed shell atoms and molecules using GTO expansions", in: Proc. Computational Methods in Chemistry, Max-Planck-Institute Physik and Astrophysik, W.P. Kramer (ed.), Garching, p. 13 (1984).
  3. P.J.C.Aerts and W.C.Nieuwpoort, "On the use of Gaussian basis sets to solve the Hartree-Fock-Dirac equation.I. Application to one-electron atomic systems", Chem. Phys. Lett. 113, 165 (1985).
  4. P.J.C.Aerts and W.C.Nieuwpoort, "On the use of Gaussian basis sets to solve the Hartree-Fock-Dirac equation. II. Application to many-electron atomic and molecular systems", Int.J.Quantum.Chem.: Quantum Chem.Symp., 19, 267 (1986).
  5. P.J.C.Aerts and W.C.Nieuwpoort, "On the optimization of Gaussian basis sets for Hartree-Fock-Dirac calculations", Chem. Phys. Lett. 125, 83 (1986).
  6. D.Hegarty, "On the Dirac equation in the algebraic approximation", Theor. Chim. Acta 70, 351 (1986).
  7. D.Hegarty and P.J.C.Aerts, "Variational solutions of the Dirac equation for atoms and molecules", Physica Scr. 36, 432 (1987).
  8. O.Visser, P.J.C.Aerts, D.Hegarty and W.C.Nieuwpoort, "The use of gaussian nuclear charge distributions for the calculation of relativistic electronic wavefunctions using basis set expansions", Chem.Phys.Lett. 134, 34 (1987).
  9. L.Visscher, O.Visser and P.J.C. Aerts, "General contraction in four-component relativistic Hartree-Fock calculations", in The effects of Relativity on Atoms, Molecules, and the Solid State, S. Wilson et. al., (Plenum Press, New York, 1991).
  10. O.Visser, L.Visscher and P.J.C. Aerts, "Open shell relativistic Molecular Dirac-Hartree-Fock SCF-program", in The effects of Relativity on Atoms, Molecules, and the Solid State, S. Wilson et. al., (Plenum Press, New York, 1991).
  11. L.Visscher, O.Visser, P.J.C.Aerts and W.C.Nieuwpoort, "Kinetic balance in contracted basis sets for relativistic calculations", Int.J.Quantum Chem.: Quantum Chem.Symp., 25, 131 (1991).
  12. L.Visscher, O.Visser, P.J.C.Aerts, H.Merenga and W.C.Nieuwpoort, "Relativistic Quantum Chemistry: the MOLFDIR program package", Computer Physics Communications 81, 120 (1994).
  13. L.Visscher, T.J.Lee and K.G.Dyall, "Formulation and implementation of a relativistic unrestricted coupled-cluster method including noniterative connected triples",J. Chem. Phys., 105(19), 8769-8776 (1996).
  14. L.Visscher, "On the construction of double group molecular symmetry functions", Chem. Phys. Lett. 253, 20 (1996).
  15. M.Pernpointner, W.A.de Jong, L.Visscher, R.Broer, "The Parallelization of four-component Calculations. I.› Integral generation, SCF and four-index transformation in the Dirac-Fock package MOLFDIR",›› J. Comput. Chem. 21 (2000) 00.
Calculations
  1. O.Visser, L.Visscher, P.J.C.Aerts and W.C.Nieuwpoort, "Relativistic all-electron molecular Hartree-Fock-Dirac-(Breit) calculations on CH4, SiH4, GeH4, PbH4", Theor.Chim.Acta 81, 405 (1992).
  2. O.Visser, L.Visscher, P.J.C.Aerts and W.C.Nieuwpoort, "Molecular open shell configuration interaction calculations using the Dirac-Coulomb Hamiltonian: The f6-manifold of an embedded EuO69-cluster", J.Chem.Phys. 96, 2910 (1992).
  3. R.Visser, J.Andriessen, P.Dorenbos and C.W.E. van Wijk, J.Phys.Cond.Matt. 5, 5887 (1993).
  4. L.Visscher, T.Saue, W.C.Nieuwpoort, K.Faegri and O.Gropen, "The electronic structure of the PtH molecule: Fully relativistic configuration interaction calculations of the ground and excited states", J.Chem.Phys. 99, 6704 (1993).
  5. L.Visscher and W.C.Nieuwpoort, "Relativistic and electron correlation effects on the d-d spectrum of transition metal fluorides", Theor.Chim.Acta. 88(6), 447 (1994).
  6. W.A. de Jong and W.C.Nieuwpoort, "Relativity and the chemistry of UF6: A Molecular Dirac-Hartree-Fock-CI study", Int.J.Quant.Chem. 58(2), 203 (1996).
  7. F.Dijkstra, W.A. de Jong and W.C. Nieuwpoort, "Electron correlation effects on the f6-manifold of the Eu3+ impurity in Ba2GdNbO6", Int.J.Quant.Chem.: Quantum Chem.Symp. 29, 609 (1995).
  8. L.Visscher and K.G Dyall, "Relativistic and correlation effects on molecular properties. I. The dihalogens F2, Cl2, Br2, I2 and At2", J.Chem.Phys. 104(22), 9040 (1996).
  9. L.Visscher, J.Styszynski and W.C.Nieuwpoort, "Relativistic and correlation effects on molecular properties. II. The hydrogen halides HF, HCl, HBr, HI and HAt", J. Chem. Phys. 105(5), 1987 (1996).
  10. C.Sousa, W.A. de Jong, R.Broer and W.C.Nieuwpoort, "Theoretical characterization of low-lying excited states of the CuCl molcule", J.Chem.Phys. 106, 7162 (1997).
  11. W.A. de Jong, L.Visscher and W.C.Nieuwpoort, "Relativistic and correlated calculations on the ground, excited, and ionized states of iodine", J. Chem. Phys. 107, 9046 (1997).
  12. C.Sousa, W.A. de Jong, R.Broer and W.C.Nieuwpoort, "Charge Transfer and relativistic effects in the low-lying electronic states of CuCl, CuBr and CuI", Mol.Phys. 92, 677 (1997).
  13. W.A.de Jong, J.Styszynski, L.Visscher, W.C.Nieuwpoort,›"Relativistic and correlation› interhalogens ClF, BrF, BrCl, IF, ICl and IBr", J. Chem. Phys. 108 (1998) 5177-5184.
  14. C.de Graaf, W.A.de Jong, R.Broer, W.C.Nieuwpoort, "Theoretical study of the crystal field excitations in CoO", Chem. Phys. 237(1998) , 59-65
  15. W. A. de Jong, L. Visscher, and W. C. Nieuwpoort, "On the bonding and the electric field gradient of the uranyl ion",›› J. Mol. Struct. THEOCHEM 458 (1999) 41-52
  16. P.S.Bagus, R.Broer, W.A.de Jong, W.C.Nieuwpoort, F.Parmigiani, L.Sangaletti, "Atomic Many-Body Effects For the p-shell Photo-electron Spectra of Transition Metals", Phys. Rev. Lett. 84 (2000) 2259-2262
Dissertations
  1. Towards Relativistic Quantum Chemistry, P.J.C.Aerts, Groningen (1986).
  2. Relativity in Quantum Chemistry, O.Visser, Groningen (1992).
  3. Relativity and Electron Correlation in Chemistry, L.Visscher, Groningen (1993).
  4. Electronic Structure Calculations on Cerium-containing Crystals, H. Merenga, Delft (1997).
  5. Relativistic quantum chemistry applied, W.A. de Jong, Groningen (1998)
General
  1. L.Visscher, "Relativity and Electron Correlation in Chemistry", in New Challenges in Computational Quantum Chemistry, ed. R. Broer and P.S. Bagus. (Rijksuniversiteit Groningen, Groningen, 1994).
  2. W.A. de Jong, L.Visscher, O.Visser, P.J.C.Aerts and W.C.Nieuwpoort, "MOLFDIR: A Program Package for Molecular Dirac-Fock-CI Calculations", in New Challenges in Computational Quantum Chemistry, R. Broer et al. (Rijksuniversiteit Groningen, Groningen, 1994).
  3. W.C.Nieuwpoort, P.J.C.Aerts and L.Visscher, "Molecular Electronic Structure Calculations based on the Dirac-Coulomb-(Breit) Hamiltonian", in Relativistic and Correlation effects in Molecules and Solids, G. Malli ed, NATO ASI Series B, Physics Vol. 318, Plenum Press (New York), p.59-70 (1994).
  4. L.Visscher, W.A. de Jong, O.Visser, P.J.C.Aerts, H. Merenga and W.C.Nieuwpoort, "Relativistic Quantum Chemistry : The MOLFDIR program package", in Methods and Techniques in Computational Chemistry: METECC-95, E. Clementi and G. Corongiu (Ed.), Universit» L. Pasteur, Strasbourg, France (1995).

  MOLFDIR Contents