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Polyatomic SCF calculations with numerical orbitals. I. Introduction and computational experiments on the CYBER 205
Author(s) -
Alexander S. A.,
Monkhorst H. J.
Publication year - 1987
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560320306
Subject(s) - polyatomic ion , atomic orbital , simple (philosophy) , position and momentum space , fourier transform , gravitational singularity , coulomb , momentum (technical analysis) , molecular orbital , physics , ion , atomic physics , computational chemistry , quantum mechanics , chemistry , molecule , philosophy , epistemology , finance , electron , economics
We discuss a procedure for calculating numerical Hartree–Fock orbitals that can be applied to polyatomic systems. This approach is formulated in momentum space to avoid Coulomb singularities and uses fast Fourier transforms to solve integral convolutions. Results for a number of simple systems are presented.