## Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

** Geometry optimization in two dimensions **
pejer

fajriah@gmail.com

Dear all.I try to optimize my oligomer molecules without make it twisted (keep it flat) which means being optimize in two dimensions. I try:

1) using cartesian, by input the value of z coordinate cartesian into 0.00000000 for every atoms, then freeze this z of every atoms.

Although manual said that Cartesian couldn't be freezed, I found it on the contrary in another place in this web (classic.chem.msu.su/gran/gamess./marek/en/.../PCG-Tutorial-Usage.pdf) and this works for benzene (consists of 18 atoms), but fails for larger molecules (consists of 50 atoms).

2) using z-matrix, by input value of dihedral angles for every atoms into 0 or 180 degrees, then freeze this dihedral of every atoms.

I've tried:

- input every dihedral angles (using format in manual) in IFREEZ, fails when input for 49 dihedral angles, but succeed when input for 1 dihedral angle

- input every dihedral angles in IFZMAT, but it showed error messages "BAD ZMAT INPUT". Also, the DLC couldn't be performed.

I want to ask and ask for any suggestion,

1) Is there any problem in my input? Is there any limitation number of freezing atom/variable? Is there another menu that I could add?

2) Is there another strategy to optimize large molecules and keep it flat (optimize in 2D)? I work with molecules consists of n*50 atoms, the same molecules of other persons on a publication which using GAUSSIAN 03 package. They succeed to optimize oligomer in 2D.

Best regards,

Pejer

Mon Mar 3 '14 8:33am

This message read **618** times