An investigation of basis sets and basis set superposition error in transition metals using frozen core and frozen orbital techniques

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

1970 • 20,717 citations

Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

1970 • 3,336 citations

On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals

1950 • 2,996 citations

Gaussian basis sets for the first and second row atoms

1970 • 497 citations

A systematic preparation of new contracted Gaussian‐type orbital sets. III. Second‐row atoms from Li through ne

1980 • 462 citations

Gaussian basis sets for molecular wavefunctions containing third-row atoms

1971 • 258 citations

A systematic preparation of new contracted Gaussian type orbital set. I. Transition metal atoms from Sc to Zn

1979 • 246 citations

Possible improvements of the interaction energy calculated using minimal basis sets

1979 • 223 citations

An application of the functional Boys-Bernardi counterpoise method to molecular potential surfaces

1973 • 201 citations

A systematic preparation of new contracted Gaussian‐type orbital sets. V. From Na through Ca

1981 • 120 citations

A systematic preparation of new contracted Gaussian-type orbital basis sets. II. Test basis set for Cu2 molecule with and without splitting of the outer orbitals

1980 • 97 citations

Corr�lation �lectronique et effets de base dans l'�tude de la liaison hydrog�ne: le dim�re mixte ammoniac-eau

1973 • 91 citations

A systematic preparation of new contracted Gaussian‐type orbital sets. VI. Ab initio calculation on molecules containing Na through Cl

1981 • 73 citations

Weak intermolecular interaction

1975 • 70 citations

A systematic preparation of new contracted Gaussian‐ type orbital sets. VII. <scp>MINI</scp>‐3, <scp>MINI</scp>‐4, <scp>MIDI</scp>‐3, and <scp>MIDI</scp>‐4 sets for transition metal atoms

1981 • 60 citations

A new minimal Gaussian basis set for molecular calculations

1980 • 40 citations

Effective core potential calculations on small molecules containing transition metal atoms

1982 • 37 citations

A systematic preparation of new contracted Gaussian‐type orbital sets. IV. The effect of additional 3s functions introduced by the use of the six‐membered 3d<scp>GTO</scp>s

1981 • 30 citations

Effective core potential calculations on the NiH42− ion as a test case for studying rotational barriers

1982 • 21 citations

An algorithm for the construction of fully symmetry adapted Fock matrices for molecular Hartree-Fock calculations

1977 • 20 citations