Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aafi_v1_0.gz(27 Kbytes)|
|Manuscript Title: An atomic Gaussian-type orbital Roothaan-Hartree-Fock program.|
|Authors: S. Huzinaga, M. Klobukowski, Y. Sakai|
|Program title: HSCF|
|Catalogue identifier: AAFI_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 30(1983)311|
|Programming language: Fortran.|
|Computer: AMDAHL 5860.|
|Operating system: MTS.|
|RAM: 327K words|
|Word size: 32|
|Keywords: Atomic physics, Structure, Scf, Roothaan-hartree-fock Method, Gaussian-type orbitals, Complex atoms, Gaussian basis sets For molecular Calculations.|
Nature of problem:
The non-relativistic Roothan-Hartree-Fock equations are set up and solved using an analytical basis of Gaussian-type orbitals. This provides atomic total energies and orbital energies in a given basis set which may be further used in analyzing results obtained in molecular calculations using the same basis set.
The self-consistent-field equations for an atom in a general open-shell state are set up following the method of Roothaan. Electrostatic interactions in a given state are defined via vector coupling constants whose numerical values were published for all the states accessible to the HSCF program. The method used allows for several open-shells in an atom but not more than one open-shell for each symmetry species.
The present version of the program is restricted to four symmetry species, 18 basis functions per symmetry species, 11 primitive Gaussian functions per contracted Gaussian-type orbital. Restrictions on many arrays depend on the actual combination of the number of symmetry species and the number of basis orbitals used for each species. The restrictions are fully described in comment cards in subroutine DATA.
1. IMPLICIT statement;
2. End-of-file condition is detected using END = construct (subroutine DATA);
3. Array names (not array elements) are used to define initial values of array elements(DATA statements);
4. Length specification in FUNCTION statements (FUNCTION'S JSM, KSM);
5. An asterisk as a dummy argument; statement number as an actual argument; RETURN i statement is used (subroutine SCF);
6. Arithmetic expressions are used as subscript expressions in WRITE lists.
|Disclaimer | ScienceDirect | CPC Journal | CPC | QUB|