PC GAMESS/Firefly-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

if you are using cartesian coordinates for geometry optimization,
the simplest way is just to freeze coordinates of two atoms on the
opposite sides of molecule. E.g.,

 $statpt ifreez(1)=1,2,3,7,8,9 $end

These numbers (1,2,3,7,8,9) are just the indices of elements
of the following sequence: x1,y1,z1,x2,y2,z2,x3,y2,z3, etc...

If you are using internals, you can freeze particular
bond distance either using ifreez array or (for DLCs)
ifzmat array of $zmat group.

Regards,
Alex Granovsky

On Thu Nov 13 '08 9:08am, jaber jahannbin Sardroodi wrote
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>Dear pcgamess users,
>Can anyone please help me for geometrical optimization of a curved configuration of tetracene (four benzen rings fused together) as its end-to-end distance be fixed? I need to find minimum energy of curved tetracene. Than you all