See examples in GTO.mw
GTO::AO see Atomic Orbitals.a::positive exponential coefficient of primitive gaussian.ac=list([a,c]) list of exponential and preexponential coefficients at primitive gaussians constituting the contracted gaussian.p::nonnegint monomial power at primitive gaussian.px,py,pz::nonnegint powers at x,y,z.xpa=[x0,p,a] defined primitive gaussian, where x0 is its center.XPa 3D version of xpa.GTOreduce(psi,maxdev:=10^(2-Digits),maxdev2:=maxdev) combine equivalent GTOs in a given wave-function,
where maxdev if for exponents and maxdev2 is for squared distance between centers.GTOadd(psi1,psi2,maxdev,maxdev2) add two GTO-based wave-functions.GTOexpand1(xpa1,xpa2) expand product of two 1D primitive gaussians.GTOexpand3(XPa1,XPa2) expand product of two 3D primitive gaussians.GTOexpand(GTO1,GTO2,{noprefactor,donotreduce}) expand product of two GTOs,
where noprefactor ignores standard prefactor for monomials
and donotreduce skips reduction.GTOint1(a,p) primitive gaussian integral.GTOint2(ac1,ac2,px,py,pz) integral of the product of two contracted gaussians.GTOint3(e::expression) symbolic integration.GTOint3(p1,p2,a1,a2,x12) integral of the product of two gaussians with power function separated by x12.GTOoverlap(GTO1,GTO2,{noprefactor}) overlap integral.