G:G94 RIC and GAMESS: constrain var to equivalence?
- From: Dawn Friedman <dsf at.at world.std.com>
- Subject: G:G94 RIC and GAMESS: constrain var to equivalence?
- Date: Sat, 27 Sep 1997 09:07:05 -0400
This is only partly a G94 question -- my real concern is with GAMESS.
I'm geometry-optimizing some model systems whose high symmetry is broken
only by methyl rotors. I want the methyl hydrogens to be free to get out of
each other's way, but I want the C-C frame bonds to stay equivalent, at
least until I have a partial optimization.
This is easy to do in a Gaussian z-matrix format. G94 can be forced to
use the input zmatrix rather than redundant internal coordinates, though of
course all the advantages of the RICs are lost. (Is there a mathematical
reason why G94 can't construct an RIC set with some variables constrained to
be equal?)
I haven't figured out *any* way to constrain a set of bond lengths or
angles to be equal *but variable* in GAMESS when the entire molecule doesn't
have symmetry. My choices seem to be:
(a) Force the entire molecule, including all the methyl hydrogens, to
exhibit at least one symmetry element.
(b) Add fixed constraints in $STATPT, which will hold the C-C bond
lengths to a constant value, and hope I picked the right one :-)
I'm working with model systems that aren't necessarily stable as single
molecules in a full optimization, so I can't count on their optimizing to an
energy minimum if I don't constrain them. Should I just choose option (a)
and let the CH3 hydrogens suffer? Is the hybrid I'm trying to create --
symmetric frame and free methyl hydrogens -- inherently invalid? I'll
summarize to the list.
Thanks,
Dawn Friedman
Dawn Friedman dsf at.at world.std.com