谢谢回复。
欢迎讨论。
如下是手册说明：
%method RunTyp Opt # use geometry optimization.
#(equivalent is RunTyp=Geom)
end
# or simply "! Opt" in the keyword line
# details of the optimization are controlled here
%geom
MaxIter 50 # max. number of geometry iterations
# (default is 3N (N = number of atoms), at least 50 )
# coordinate type control
coordsys redundant # New redundant internal coords
redundant_old # old set of redundant internal
# coords (molecules might explode)
redundant_new # New set of redundant internal coords
# (includes non-covalent bonds, i.e. H-bonds)
deloc # Delocalized internals
cartesian # Cartesian coordinates
# keyword for frequently used sets of convergence thresholds
Convergence normal # Default
loose
tight
end