See examples in TransformMO.mw
Hybrid(triple::[{Vector,numeric,symbol}$3],{inplane,weightsonly})::{W,T}
hybridize s- and p-orbitals to direct 3 of the resulting 4 orbitals along specified directions, where
triple is a list of Vectors, or numerical angles between them in degrees, or symbolic angles between them in radians,inplane assumes that the triple is inplane,weightsonly if true the list of three s-orbital weights W::list(3) is returned,
otherwise the transformation matrix T::Matrix(4) is returned.T is 4 by 4 matrix with its 1st column index corresponding to s-orbitals.
The 2nd to 4th row indices of T correspond to the hybrids directed along the triple, so that T[1,2..4] vector gives the 4th direction.
The s-orbital weights are W=[seq(T[i,1]^2,i=2..4)], they give the measure of the hybridization.
The hybridization procedure is ill-defined if the sum of angles is greater than 360 degrees
or if one of angles is lessequal than 90 degrees.RotationM4AO(R,L,t::"mtc")::Matrix
transformation matrix for AO of orbital quantum number L and type of angular functions t (see Basis sets),
where R::{Matrix,[alpha,beta,gamma,det]} is rotation matrix foratoms or its Euler parameters.TransformMO(R,evc0::{Matrix,Vector},BS,/PorA::list,S0,{maxdev:=1})::evc(,S)
transform MO upon rotation of the molecule, where evc0 provides vectors to rotate,
BS is basis set, and S0 is overlap matrix to rotate.
To permute the basis (e.g. if R is symmetry),
one has to provide either atoms A or ther permutation P such that R.A[P]=A.
In the first case, error is raised if maximum deviation of rotated atoms exceeds maxdev.