Ab initio SCF and CI studies on the ground state of the water molecule. I. Comparison of CGTO and STO basis sets near the Hartree-Fock limit

Keywords

Basis set, Ground state, Atomic physics, Electronic correlation, Ab initio

References

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Cited by

• The ellipsoidal Gaussian basis in molecular orbital theoryDrora Cohen, Harold Basch — 1978
• Calculation of molecular one-electron propertiesPeter Swanstr�m, W.P. Kraemer, Geerd H. F. Diercksen — 1977
• Methods of Molecular Quantum Mechanics: An Introduction to Electronic Molecular StructureValerio Magnasco — 2009
• Half‐projected Hartree–Fock calculations on several small moleculesByron H. Lengsfield, Donald H. Phillips, John C. Schug — 1981
• Multipole expansion of diatomic overlapOthmar Steinhauser, Peter Schuster — 1977
• Finite-field many-body perturbation theoryGeerd H. F. Diercksen, Vladimı́r Kellö, Andrzej J. Sadlej — 1983
• Multipole sum rulesFred Mulder, William J. Meath — 1981
• Theoretical infrared transition matrix elements for the water moleculeWei‐Tzou Luh, G. C. Lie — 1979
• Ab initio Studies of long range interactions between ethylene molecules in the multipole expansionFred Mulder, Marc van Hemert, Paul E. S. Wormer — 1977
• Theory and application of MBPT(3) gradients: The density approachE. Alan Salter, Gary W. Trucks, George Fitzgerald — 1987
• On the configuration interaction method for singlet statesPeter D. Dacre — 1976
• The calculation of ionisation potentials by perturbation theory coupled with configuration interactionGeorge B. Bacskay — 1977
• Isotope effect in chemical shifts of μ+ and H+: MuBr versus HBr and MuHO versus H2OMiguel Castro, Jaime Keller, P. Rius — 1982
• ‘‘Ab initio’’ liquid waterKari Laasonen, Michiel Sprik, Michele Parrinello — 1993
• A quantum-chemical study of the adsorption of water, formaldehyde and ammonia on copper surfaces and water on ZnO(0001)JoséA. Rodriguez, Charles T. Campbell — 1988
• A theory of self‐consistent electron pairs. Computational methods and preliminary applicationsClifford E. Dykstra, Henry F. Schaefer, Wilfried Meyer — 1976
• The scaling approach to multicenter molecular integrals with Slater-type orbitalsDuckhwan Lee, Herschel Rabitz — 1984
• Fixed-node quantum Monte Carlo for moleculesPeter Reynolds, David M. Ceperley, Berni J. Alder — 1982
• Dependence on the geometry and on the basis set of localized orbital energy and moment contributionsE. Kapuy, C. Kozmutza, Zs. Ozoróczy — 1979
• On the evaluation of the correlation energy and the total non-relativistic born-oppenheimer energy for the water moleculeO. V. Gritsenko, Sofya Danilova, Nurbosyn U. Zhanpeisov — 1987

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