gharib85 / hf_szabo Goto Github PK

% C*********************************************************************
% C
% C MINIMAL BASIS STO-3G CALCULATION ON HEH+
% C
% C
% C               APPENDIX B: TWO-ELECTRON SELF-CONSISTENT-FIELD PROGRAM
% C         MODERN QUANTUM CHEMISTRY by Attila Szabo and Neil S. Ostlund
% C                               Ed. 2nd (1989) Dover Publications INC.
% C
% C Translated to MATLAB by Daniele Ongari (22/10/2015)
% C Tested compatibility with Octave 3.8.1 on 31/10/2016, 
% C        after this date the project will be continued in Octave.
% C
% C*********************************************************************

Run with:

$octave main.m 

which contains the inputs and calls the HFCALC function.