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 8

%pop24.m
function f = pop24(x)
xdata=0:.1:10;ydata=sqrt(1/pi)*exp(-xdata);
fg=x(1)*(2*x(2)/pi)^(3.0/4.0).*exp(-x(2)*xdata.^2)...
+x(3)*(2*x(4)/pi)^(3.0/4.0).*exp(-x(4)*xdata.^2)...
+x(5)*(2*x(6)/pi)^(3.0/4.0).*exp(-x(6)*xdata.^2);
dif2=(ydata-fg).^2;f=trapz(xdata,xdata.^2.*dif2)...
+(0.00001)*trapz(xdata,xdata.^2.*(fg).^2);

coef= fminsearch('pop24',[rand(1,6)])}

%STO-2G
h11=-1.44736445;h12=-1.64357953;h22=-1.33273222;h21=h12;
s11=1.0d0;s22=1.0d0;s12=0.604718237;s21=s12;
sj1111=0.739497388;sj2222=1.75697728;sj1122=0.963908368;
sj1212=0.492916291;sj1112=0.554458718;sj1222=0.914600104;

%Duas Slater
h11=-1.848750;h12=-1.883523;h22=-1.595000;h21=h12;
s11=1.0d0;s22=1.0d0;s12=0.838052;s21=s12;
sj1111=0.906250;sj2222=1.812500;sj1122=1.181482
sj1212=0.954732;sj1112=0.904091;sj1222=1.296600

%Molecular
h11=-1.6606;h12=-1.3160;h22=-2.3030;h21=h12
s11=1.0d0;s22=1.0d0;s12=0.5017;s21=s12
sj1111=0.7283;sj2222=0.9927;sj1122=0.5850
sj1212=0.2192;sj1112=0.3418;sj1222=0.4368

%Se for rodar o caso molecular, para R=1,5117ua
emol= 2*e(1,1)-(c1^2*g11+2.0d0*c1*c2*g12+c2^2*g22)+1.3230