Definition of molecular orbitals in fragment molecular orbital method

Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals

Warren J. Hehre, R. F. Stewart, John A. Pople · The Journal of Chemical Physics · 1969 · 4.2K citations

Engineering, Self-consistent Molecular-orbital Methods, Computational Chemistry +18

MPI: A Message-Passing Interface Standard

Message P Forum · 1994 · 2.7K citations

Fragment molecular orbital method: an approximate computational method for large molecules

Kazuo Kitaura, Eiji Ikeo, Toshio Asada et al. · Chemical Physics Letters · 1999 · 1.4K citations

Engineering, Natural Sciences, Approximate Computational Method +10

Self-Consistent Molecular Orbital Methods. IV. Use of Gaussian Expansions of Slater-Type Orbitals. Extension to Second-Row Molecules

Warren J. Hehre, R. Ditchfield, R. F. Stewart et al. · The Journal of Chemical Physics · 1970 · 711 citations

Gaussian Functions, Engineering, Gaussian Representations +14

MPI: A Message-Passing Interface

Mpi Forum · 1994 · 450 citations

Cluster Computing, Engineering, Message-passing Interface +20