Concepedia

The basis set superposition error in correlated electronic structure calculations

Maciej Gutowski, Joop H. van Lenthe, Jacob Verbeek, F. B. van Duijneveldt, Grzegorz Chałasiński

Chemical Physics Letters · 1986 · 242 citations · 24 references

DOI

Concepts

References

24

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

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

, , +10

PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane

Wilfried Meyer · The Journal of Chemical Physics · 1973 · 1K citations

, , +17

Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules

David W. Schwenke, Donald G. Truhlar · The Journal of Chemical Physics · 1985 · 627 citations

, , +13

Effective convergence to complete orbital bases and to the atomic Hartree–Fock limit through systematic sequences of Gaussian primitives

Michael Schmidt, Klaus Ruedenberg · The Journal of Chemical Physics · 1979 · 482 citations

, , +15

Studies in Molecular Structure. IV. Potential Curve for the Interaction of Two Helium Atoms in Single-Configuration LCAO MO SCF Approximation

Bernard J. Ransil · The Journal of Chemical Physics · 1961 · 334 citations

, , +17