Se for utilizar o material, favor citar como:

1)J.P. Braga e F.S. Carvalho - Métodos Numéricos em Química Quântica, 2021.
2)J.P. Braga, Fundamentos de Química Quântica, Editora UFV, 2007.

Problemas capítulo 7
	
% C\'alculo de Jijkl=J2222
j2222=quad2d(@(x,y)((sqrt(32)*x.*exp(-2.0*x)).^2.*(sqrt(32)*y.*exp(-2.0*y)).^2) ...
./(abs(x-y)+0.5d0),0,10,0,10)


%hfrmodelo.m
c1=1.0d0;c2=0.0d0;
h11=-1.5;h12=-1.676;h22=-2.0;h21=h12;
s11=1.0d0;s22=1.0d0;s12=0.8381;s21=s12;
sj1111=0.89909;sj2222=1.1807;sj1122=0.9094;
sj1212=0.74698;sj1112=0.86040;sj1222=0.9196;
h=[h11 h12;h21 h22];s=[s11 s12;s21 s22];
for k=1:10  
g11=c1^2*sj1111+2.0d0*c1*c2*sj1112+c2^2*sj1122;
g12=c1^2*sj1112+2.0d0*c1*c2*sj1212+c2^2*sj1222;
g22=c1^2*sj1122+2.0d0*c1*c2*sj1222+c2^2*sj2222;
g21=g12;g=[g11 g12;g21 g22];fock=h+g;[c,e]=eig(fock,s);
c1=c(1,1);c2=c(2,1);
res=[e(1,1),c(1,1),c(2,1),2*e(1,1)-(c1^2*g11+2.0d0*c1*c2*g12+c2^2*g22)]
pause
end


j1111=quad2d(@(x,y) 16.0d0*x.^2.*exp(-2.0d0*x).*y.^2.*exp(-2.0d0*y)./...
(abs(x-y)+0.5d0),0,10,0,10)
%
j1222=quad2d(@(x,y)((2*x.*exp(-x)).*(sqrt(32)*x.*exp(-2.0*x)).*...
(sqrt(32)*y.*exp(-2.0*y)).^2)./(abs(x-y)+0.5d0),0,10,0,10)
%
j1122=quad2d(@(x,y) ((2*x.*exp(-x)).^2.*(sqrt(32)*y.*exp(-2.0*y)).^2)./ ...
(abs(x-y)+0.5d0),0,10,0,10)
%
j1212=quad2d(@(x,y) ((2*x.*exp(-x).*sqrt(32)*x.*exp(-2.0*x).*2*y.*exp(-y).*...
sqrt(32)*y.*exp(-2.0*y))./(abs(x-y)+0.5d0),0,10,0,10)
%
j1112=dblquad(@(x,y) ((2.*x.*exp(-x).*2.*exp(-x).*2.*y.*exp(-y).* ...
sqrt(32).*y.*exp(-2.0*y))./(abs(x-y)+0.5d0)),0,10,0,10)