Frozen fragment reduced variational space analysis of hydrogen bonding interactions. Application to the water dimer

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

Natural Sciences, Chemistry, Physics +10

Gaussian-Type Functions for Polyatomic Systems. I

Sigeru Huzinaga · The Journal of Chemical Physics · 1965 · 5K citations

Natural Sciences, Chemistry, Physics +12

Natural hybrid orbitals

J. P. Foster, Frank Weinhold · Journal of the American Chemical Society · 1980 · 5K citations

Natural Sciences, Chemistry, Analytical Chemistry +10

Gaussian-Type Functions for Polyatomic Systems. II

Sigeru Huzinaga, Yoshiko Sakai · The Journal of Chemical Physics · 1969 · 3.2K citations

Natural Sciences, Chemistry, Physics +15

Natural bond orbital analysis of near-Hartree–Fock water dimer

Alan E. Reed, Frank Weinhold · The Journal of Chemical Physics · 1983 · 3K citations

Natural Sciences, Chemistry, Physics +17