Title of program: OCEP W.F. and STATIC POTENTIAL Nature of the physical problem Catalogue number: ACWO This program calculates in one-centre, expansion (OCE) form the wavefunction for a diatqmic molecule and also the multi-Program obtainable from: CPC Program Library, Queen's polar expansion of its static interaction with a point charge. University of Belfast, N. Ireland (see application form in this It corrects some errors contained in a previous version ofthis issue) program [1] and provides i~othpotential and wavefunction Computer: ICL 1 906A; Installation: Atlas Computer Labora-in a form suitable for use in a program to calculate electrotory, Chilton, Didcot, Oxon, UK molecule scattering [2).
Operating system: GEORGE 4 Method of solution Program language used: FORTRAN IV The original two-centre wavefunction is assumed to be given by a single-determinantal (closed-shell) representation from High speed storage required: 187K words an LCAO-MO-SCF calcuk~tion.Each of the occupied mo-No, of bits in a word: 24 lecular orbitals (MO's) is described by an expansion over Overlay structure: None Slates-type functions (STO's) centred on either of the two nuclei of the molecule. The atomic orbitals are then ex-Number of magnetic tapes required: 3 (disc files optional) panded in Legendre polynoi~ialsaround the centre of mass Other peripherals used: Card reader, card punch, line printer and the resulting single particle wavefunctions, once orth-Number of cards in combined program and test deck: 2113 normalized, are used to calctilate the static potential. Card punching code: BCD Restrictions on the comp1e~ity of the program The maximum number of b~sisset functions is 50, for a maxi-Reference to other published version of thir program: Catamum total number of 10 MΓ's. The once-centre expansion of logue number: ACQW; Title: STATIC INTERACTION P0-the wavefunction can be carried out up to 21 terms and the TENTIAL; Ref. in CPC: 2 (1971) 261 potential multipolar expansion up to 26 terms. These limits