FUNCTION DOCUMENTATION
K=7; % number of contracted Gaussians, 1 per orbital type (e.g., 1s, 2s)
L=2; % number of primitive Gaussians per contracted Gaussian
Nelec=10; % number of electrons
Nnuc=3; % number of nuclei
nucchg = [1 1 8]; % nuclear charge
spreads = zeros(L,K); % spreads for each primitive Gaussian
d = zeros(L,K); % "contraction coefficient", p155
centers = zeros(L,K,3);% centers of each primitive Gaussian
% zeta represents the size of the electron distribution on an atom
zetaH = 1.24;
zetaH2 = zetaH^2;
zetaO = 7.66;
zetaO2 = zetaO^2;
% alphas were calculated by linear fitting to Gaussian functions to
% Slater-type functions, p157 eq. 3.221
% 1s orbital on hydrogen #1:
d(1,1) = 0.164964;
d(2,1) = 0.381381;
spreads(1,1) = 0.151623*zetaH2;
spreads(2,1) = 0.851819*zetaH2;
% 1s orbital on hydrogen #2:
d(1,2) = 0.164964;
d(2,2) = 0.381381;
spreads(1,2) = 0.151623*zetaH2;
spreads(2,2) = 0.851819*zetaH2;
% 1s orbital on oxygen:
d(1,3) = 0.164964;
d(2,3) = 0.381381;
spreads(1,3) = 0.151623*zetaO2;
spreads(2,3) = 0.851819*zetaO2;
% 2s orbital on oxygen:
d(1,4) = 0.168105;
d(2,4) = 0.0241442;
