Writes MOPAC inpout file with Cartesian coordinates

write_mopac_input_file(mol, fname)

Arguments

mol

fname

Details

Value

References

Note

See also

Examples

##---- Should be DIRECTLY executable !! ---- ##-- ==> Define data, use random, ##-- or do help(data=index) for the standard data sets. ## The function is currently defined as # Writes MOPAC inpout file with Cartesian coordinates write_mopac_input_file <- function(mol, fname) { charge <- get_mol_charge(mol) natoms <- length(mol$atoms) of <- file(fname, "w") cat(sprintf("AUX LARGE CHARGE=%g GEO_REF=\"SELF\" SUPER\n", charge), file=of) cat("\n", file=of) cat("\n", file=of) for (iatom in 1:natoms) { atom <- mol$atoms[[iatom]] cat(sprintf("%-2s%9.5f 1%9.5f 1%9.5f 1\n", atom$el, atom$x, atom$y, atom$z), file=of) } close(of) }