clc; clear all;

format long
%Mencari Energi helium
%fungsi basis slater 1s dengan nilai-nilai eksponen orbital
s1=1.45;
s2=2.91;
%Integral overlap
S11=1;
S22=1;
S12=(8*s1^1.5*s2^1.5)/(s1+s2)^3;
S21=S12;
%Hamiltonian teras
H11=1/2*s1^2-2*s1
H22=1/2*s2^2-2*s2
H12=(-1/2*s2^2*S12)+((4*(s2-2)*s1^1.5*s2^1.5)/(s1+s2)^2)
%Interaksi antar elektron
b1111=5/8*s1;
b2222=5/8*s2;
b1122=(s1^4*s2+4*s1^3*s2^2+s1*s2^4+4*s1^2*s2^3)/(s1+s2)^4;
b2211=b1122;
b1212=(20*s1^3*s2^3)/(s1+s2)^5;
b2112=b1212; b1221=b1212; b2121=b1212;
b1112=(16*s1^4.5*s2^1.5)/(((3*s1)+s2)^4)*(((12*s1)+(8*s2))/((s1+s2)^2)+((9*s1
)+s2)/(2*s1^2));
b1121=b1112; b1211=b1112; b111=b1112;
b1222=(16*s2^4.5*s1^1.5)/(((3*s2)+s1)^4)*(((12*s2)+(8*s1))/((s1+s2)^2)+((9*s2
)+s1)/(2*s2^2));
b2212=b1222; b2122=b1222;b2221=b1222;
%tebakan awal orbital atom keadaan dasar
%psi1=c11X1+c12X2
%k=c11/c12;
%tebakan awal
k=2;
%mencari nilai c12
c12=(1+k^2+2*k*S12)^-(0.5);
c11=k*c12;
c21=c12;
%nilai-nilai elemen matriks kerapatan elektron
rho11=2*c11*c11; rho12=2*c11*c12; rho21=rho12; rho22=2*c21*c21;
%nilai-nilai matriks F
F11=H11+(0.5)*rho11*b1111+rho12*b1112+rho22*(b1122-0.5*b1221);
F12=H12+(0.5)*rho11*b1211+rho12*((3/2)*b1212-(1/2)*b1122)+(1/2)*rho22*b1222;
F21=F12;

F22=H22+rho11*(b2211-(1/2)*b2112)+rho12*b2212+(1/2)*rho22*b2222;
%penyelesaian persamaan sekuler (mencari nilai eigen)
a=1-S12^2;
b=-(F11+F22-S12*(F12+F21));
c=F11*F22-F12*F21;
e1=(-b-sqrt(b^2-4*a*c))/(2*a);
e2=(-b+sqrt(b^2-4*a*c))/(2*a);
%pengecekan
%(F21-e1*S21)*c11+(F22-e1*S22)*c12=0
kA=-(F22-e1*S22)/(F21-e1*S21);
c12A=(1+kA^2+2*kA*S12)^-(0.5);
c11A=kA*c12A;
c21A=c12A;
%nilai-nilai elemen matriks kerapatan elektronA
rho11A=2*c11A*c11A; rho12A=2*c11A*c12A; rho21A=rho12A; rho22A=2*c21A*c21A;
%nilai-nilai matriks FA
F11A=H11+(0.5)*rho11A*b1111+rho12A*b1112+rho22A*(b1122-0.5*b1221);
F12A=H12+(0.5)*rho11A*b1211+rho12A*((3/2)*b1212(1/2)*b1122)+(1/2)*rho22A*b1222;
F21A=F12A;
F22A=H22+rho11A*(b2211-(1/2)*b2112)+rho12A*b2212+(1/2)*rho22A*b2222;
%penyelesaian persamaan sekuler (mencari nilai eigen)A
aA=1-S12^2;
bA=-(F11A+F22A-S12*(F12A+F21A));
cA=F11A*F22A-F12A*F21A;
e1A=(-bA-sqrt(bA^2-4*aA*cA))/(2*aA);
e2A=(-bA+sqrt(bA^2-4*aA*cA))/(2*aA);
%pengecekan A
%(F21-e1*S21)*c11+(F22-e1*S22)*c12=0
kB=-(F22A-e1A*S22)/(F21A-e1A*S21);
c12B=(1+kB^2+2*kB*S12)^-(0.5);
c11B=kB*c12B;
c21B=c12B;
%nilai-nilai elemen matriks kerapatan elektron B
rho11B=2*c11B*c11B; rho12B=2*c11B*c12B; rho21B=rho12B; rho22B=2*c21B*c21B;
%nilai-nilai matriks FB
F11B=H11+(0.5)*rho11B*b1111+rho12B*b1112+rho22B*(b1122-0.5*b1221);
F12B=H12+(0.5)*rho11B*b1211+rho12B*((3/2)*b1212(1/2)*b1122)+(1/2)*rho22B*b1222;
F21B=F12B;
F22B=H22+rho11B*(b2211-(1/2)*b2112)+rho12B*b2212+(1/2)*rho22B*b2222;

%penyelesaian persamaan sekuler (mencari nilai eigen)B

aB=1-S12^2;
bB=-(F11B+F22B-S12*(F12B+F21B));
cB=F11B*F22B-F12B*F21B;
e1B=(-bB-sqrt(bB^2-4*aB*cB))/(2*aB);
e2B=(-bB+sqrt(bB^2-4*aB*cB))/(2*aB);
%pengecekan
%(F21-e1*S21)*c11+(F22-e1*S22)*c12=0
kC=-(F22B-e1B*S22)/(F21B-e1B*S21);
c12C=(1+kC^2+2*kC*S12)^-(0.5);
c11C=kC*c12C;
c21C=c12C;
%maka nilai psi1=0.842X1 + 0.183X2
%Energi Total sistem = 1/2(rho11(H11+F11)+ rho12 (H12+F12) + rho22 (H22+F22))
Ea=rho11B*(H11+F11B)
Eb=rho12B*(H12+F12B)
Ec=rho22B*(H22+F22B)
EHT= 0.5*(rho11B*(H11+F11B)+ 2*rho12B*(H12+F12B) + rho22B*(H22+F22B))
%1 Hartree= 27.211395966 eV
E=EHT*27.211395966

Hasil run program

EHT =
-2.861669258370659

E=
-77.870015313253575