Variable bases in SCF MO calculations

Keywords

Hamiltonian (control theory), Computational chemistry, Chemistry, Basis (linear algebra), Mathematics

References

• Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations. IJoseph Gerratt, I.M. Mills — 1968
• Magnetic Properties of Polyatomic Molecules. I. Magnetic Susceptibility of H2O, NH3, CH4, H2O2G. P. Arrighini, M. Maestro, R. Moccia — 1968
• Calculation of dipole hyperpolarizabilities of H2O, NH3, CH4 and CH3FG. P. Arrighini, M. Maestro, R. Moccia — 1968
• Force Constants and Dipole‐Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. II. Applications to Limited Basis‐Set SCF–MO WavefunctionsJoseph Gerratt, I.M. Mills — 1968
• Perturbed SCF MO calculations. Electrical polarizability and magnetic susceptibility of HF, H2O, NH3 and CH4R. Moccia — 1967
• Optimization of the basis functions in SCF MO calculations optimized one-center SCF MO basis set for HCLR. Moccia — 1967
• SCF Wavefunctions for the NH3 Molecule. Potential‐Energy Surface and Vibrational Force ConstantsR. G. Body, Donald S. McClure, E. Clementi — 1968
• Perturbed Hartree—Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH MoleculeRichard M. Stevens, Russell M. Pitzer, William N. Lipscomb — 1963
• One-Electron Properties of Near-Hartree-Fock Wavefunctions. I. WaterD. Neumann, Jules W. Moskowitz — 1968
• Self‐Consistent Perturbation Theory. I. General Formulation and Some ApplicationsGeerd H. F. Diercksen, R. McWeeny — 1966
• SCF‐MO's and Molecular Properties of MethaneG. P. Arrighini, C. Guidotti, M. Maestro — 1968
• Electric‐Dipole Polarizability of Atoms by the Hartree—Fock Method. II. The Isoelectronic Two‐ and Four‐Electron SeriesHoward D. Cohen — 1965

Cited by

• Ab initio calculations of polarizabilities of small molecules with Gauss-type function depending on perturbationA. B. Болотин, V. V. Rossikhin, E. O. Voronkov — 1991
• Higher analytic derivativesDylan Jayatilaka, Paul E. Maslen, Roger D. Amos — 1992
• A simplex optimized INDO calculation of 13C chemical shifts in hydrocarbonsD. B. Chesnut, F. W. Whitehurst — 1980
• Generation of a basis set for the calculation of molecular magnetic propertiesMichał Jaszuński, Ludwik Adamowicz — 1981
• The adiabatic correction for nonlinear triatomic molecules: Techniques and calculationsRichard D. Bardo, Max Wolfsberg — 1978
• Structure and harmonic vibrational frequencies of the carbon suboxide molecule using analytic derivative methodsRoger D. Amos — 1984
• Analytical calculation of MCSCF dipole‐moment derivativesTrygve Helgaker, Hans Jørgen Aa. Jensen, Poul Jo rgensen — 1986
• A perturbation approach to the evaluation of vibrational effects on the hyperfine coupling constant of the NH3+ radicalUlderico Segre, P. L. Nordio — 1971
• Bond length dependence of the nuclear magnetic shielding of the hydrogen moleculeDavid B. Cook, A.M. Davies, W.T. Raynes — 1971
• Derivative Hartree—Fock theory to all ordersClifford E. Dykstra, Paul G. Jasien — 1984
• The unrestricted natural orbital–complete active space (UNO–CAS) method: An inexpensive alternative to the complete active space–self‐consistent‐field (CAS–SCF) methodJosep María Bofill, Péter Pulay — 1989
• Polarization functions for the calculations of polarizability and hyperpolarizability. Application to the helium atom and the hydrogen moleculeN. El Bakali Kassimi, M. Tadjeddine, Jean‐Pierre Flament — 1992
• Molecular Orbital Theory of Magnetic Shielding and Magnetic SusceptibilityR. Ditchfield — 1972
• Comments on the use of London's field dependent orbitalsEsper Dalgaard — 1977
• Collisional pair polarizabilities calculated by exchange perturbation theory using electric field variant basis setsP.R. Hilton, David W. Oxtoby — 1981
• Second and third derivatives of variational energy expressions: Application to multiconfigurational self‐consistent field wave functionsPéter Pulay — 1983
• Second-order coupled perturbed hartree—fock equations for closed-shell and open-shell self-consistent-field wavefunctionsYoshihiro Osamura, Yukio Yamaguchi, Henry F. Schaefer — 1986
• Analytic Second Derivatives of the Potential Energy SurfaceNicholas C. Handy, David J. Tozer, Gregory J. Laming — 1993
• Some calculations with magnetic field dependent orbitalsMatjaž Žaucer, D. Pumpernik, A. Ažman — 1978
• Dipole (electric field) and quadrupole (field gradient) polarizabilities of hydrogen, nitrogen, and acetylene from the application of derivative Hartree--Fock theoryClifford E. Dykstra — 1985

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