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Gaussian Z-matrix Input Format
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Steven

Joined: 02 Nov 2001
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Link to postPosted: Wed Nov 17, 2010 6:12 pmPost subject: Gaussian Z-matrix Input Format Reply with quote

I was wondering if you could add the ability to generate a Gaussian input file with a Z-matrix geometry specification in addition to the Cartesian format that's currently used?  Also, it would be great if the Z-matrix bonds and angles were separated out into the "variables" section of the input file.  

Thanks!

-&

Miklos
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Joined: 21 May 2004
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Link to postPosted: Thu Nov 18, 2010 4:09 pmPost subject: Reply with quote

Hi Steve,

we can implement that for you. What would be a realistic time frame? 

BR

Miklos

Steven

Joined: 02 Nov 2001
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Link to postPosted: Thu Nov 18, 2010 5:16 pmPost subject: Reply with quote

As soon as possible, of course :-)

It would also be nice if one could specify whether an atom's distance, valence angle, and/or dihedral angle should vary.  Or, at the least it would be nice to specify:

1. All atoms are fixed (the current option).

2. All atom Z-matrix coordinates should vary.

3. Heavy atom coordinates are fixed and protons can move.

It would also be nice if JChem could generate GAMESS input as well (which is pretty similar to Gaussian input).

Thanks!!!

-&

Miklos
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Joined: 21 May 2004
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Link to postPosted: Thu Nov 25, 2010 12:24 pmPost subject: Reply with quote

We will try to develop and deliver these new features in an iterative way. Basic Z-matrix representation will be available in release 5.4.1 (early 2011).

Regards

Miklos

Daniel
ChemAxon personnel
Joined: 22 Jan 2012
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Link to postPosted: Sun Nov 04, 2012 1:05 pmPost subject: Gaussian import format support in Marvin Reply with quote

Dear Steve !

The Gaussian .gjf and Z-matrix input format are already supported in MarvinSketch through Save menu option or the

MolExporter class (with the corresponding format option) in the API.

Unfortunately other MM or QM software input or output formats are not (yet) supported.

Daniel

Steven

Joined: 02 Nov 2001
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Link to postPosted: Wed Jun 26, 2013 6:29 pmPost subject: Reply with quote

It seems that one can't set a custom input deck when using the gjf output format.  However, it works fine when writing a file with cartesian coordinates.  I was wondering if you could fix it so that one can write a custom input deck when writing to a .gjf file as well?  Thanks.

 

-&

Peter
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Joined: 28 Feb 2008
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Link to postPosted: Wed Jul 03, 2013 8:28 amPost subject: Reply with quote

Hi Steve,

Yes, exporting custom command line don't work in case of Z-marix representation. Thanks for the bug report!

We will fix this and get back to you when it's available.

BRs,

Peter

Peter
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Link to postPosted: Tue Sep 17, 2013 9:30 amPost subject: Reply with quote

Hi Steve,

 

I would like to inform you that we managed to fix the bug, the custom command line export will work in gjfz just as in gjf. The fix will be available in version 6.1.1.

Best regards,

Peter

Steven

Joined: 02 Nov 2001
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Link to postPosted: Thu Sep 19, 2013 7:26 pmPost subject: Re: Reply with quote

Thanks for fixing this bug!

-&

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