Subject: Re: Cartesian to Zmatrix



anna,
Gaussian has a program called newzmat that will do this. It does
not however recognise symmetry very well. But you may be able to
make simple changes to obtain a z matrix that has symmetry.

Tony Scott
Research School of Chemistry
Australian National University
Canberra, ACT
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From: [email-masked] (Dr. James Stewart)

Please feel free to use the subroutine XYZINT (XYZ into INTernal)
>from MOPAC 4,5,6,or 7.  This generates a set of internal coordinates
suitable for MOPAC or Gaussian work.  If you want to do it in a `dumb'
way, run a MOPAC calculation with keyword 0SCF.  That converts
(internal coordinates or Cartesian coordinates) into
(intenal coordinates and Cartesian coordinates), then throw away what you
don't want.  

Jimmy Stewart

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From: [email-masked] (Shaomeng Wang)

MOPAC does. If you run MOPAC with keyword 0SCF, it will convert 
Cartesian to Zmatrix, or vice versa.

hope this will be helpful.

-Shaomeng

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From: [email-masked] (Michael Frisch)

The NewZMat program which is provided with Gaussian can convert
cartesian coordinates to a symbolic z-matrix.  Gaussian 92
can also do optimizations in cartesian coordinates.  (Make sure
you have Revision E.2 or later, because there were some
enhancements after the initial release of G92).

Mike Frisch

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From: [email-masked] (Craig W. Burkhart)

I think Mike Schmidt's people have put together such programs as part of
the "builders" for GAMESS. Check with him to be sure...

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From: [email-masked]

I believe there is a program available from QCPE in
Bloomington, IN called COORD, which will do cartesian to
Z-matrix conversion.  (Indiana University Chemistry
Department phone - (812) 335-4784 ).
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From: [email-masked] (Stefan Klemm)

Anna, 

XMol, which is available by anonymous ftp from ftp.msc.edu,
does part of what you ask.  

XMol can turn a set of cartesian coordinates into either a 
MOPAC or Gaussian Z-matrix.  Unfortunately, it knows nothing
about symmetry.  If you care to take a look, you can get the
README file from ftp.msc.edu, in the pub/xmol directory, which
provides a more detailed description, and also tells how to 
obtain the code.

XMol does require either rs6000, DEC(mips), sun4, sun3, or SGI 
architectures and X-windows.

Good luck,

--Stefan