See examples in VisualizeMO.mw
WriteMGF(filename,A,FBS,evl::{Vector,list(Vector)},evc::{Matrix,list(Matrix)},
labelsorhomo:=0, {Ltrig,obin,width,pos,symlabelpos,jmol,before,after,overwrite})
write MGF file, where
labelsorhomo::{Vector,list(Vector),nonnegint,list(nonnegint)} Ltrig passed to UnfoldBS,obin::posint:=5 number of molecular orbitals per page (must be 5 for Jmol),width::posint:=10 of columns of MO coefficients (must be 10 for Jmol),pos::posint:=22 starting position of the first column (must be at least 22 for Jmol),symlabelpos::posint:=14 starting position of the symmetry label (for Jmol symmetry label must start with 1-2 nonspace symbols followed by any AO-symmetry-like label),jmol::boolean:=false, make it readable by Jmol (convert to monomials, remove L>3 orbitals, unfold SPD shells),before,after::list({string,list}):=[] write at the start and end of the file.CompressMGF(filename,left:=2,{nobackup,forcebackup,pos})
compress Gaussian log-file with orbitals (NO and NTO), where
left::nonnegint:=2 number of eigenvalue blocks to leave (e.g. 0 - no NOs, 1 - 5 NOs, 2 - 15 NOs),forcebackup overwrite those files,pos::posint:=21 starting position to read eigenvalues.