Gaussian Z-matrix Input Format

User 2347372188

17-11-2010 17:12:10

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!


-&

ChemAxon efa1591b5a

18-11-2010 15:09:21

Hi Steve,


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


BR


Miklos

User 2347372188

18-11-2010 16:16:47

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!!!


-&

ChemAxon efa1591b5a

25-11-2010 11:24:13

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

ChemAxon d51151248d

04-11-2012 12:05:01

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

User 2347372188

26-06-2013 17:29:35

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.


 


-&

ChemAxon d26931946c

03-07-2013 07:28:01

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

ChemAxon d26931946c

17-09-2013 08:30:08

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

User 2347372188

19-09-2013 18:26:04

Thanks for fixing this bug!


-&