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Re^2: Adding Z-Matrix Input to FIREFLY8...

Siddheshwar Chopra
sidhusai@gmail.com


Dear Prof. Alex,
I have now learnt to add the Z-Mat coordinates. Thank you for your guidance. I wish to now use the Natural Internal Coordinates for my input. I have downloaded INTC.rar from the DOWNLOADS section. I request you to send me its password on my emailid: sidhusai@gmail.com

Regards,

On Mon Dec 24 '12 10:32pm, Alex Granovsky wrote
-----------------------------------------------
>Dear Siddheshwar,

>Note Firefly v. 8.0.0 is still RC and does not contain the full
>set of distribution files.

>If you unrar the Firefly v. 7.1.G distribution archive,
>you will lots of files, including another archive with
>sample input and output files. It is called samples.zip.
>In the case you have missed it you can find it attached
>to this post. Please look at these sample files as they
>may be of use to you.
>
>
>
>On Mon Dec 24 '12 8:10pm, Siddheshwar Chopra wrote
>--------------------------------------------------
>>Dear Sir,
>>I have read in the Firefly manual that adding input in the form of a Z-Matrix leads to a faster convergence..And it is logical too. I have two questions:
>>1) I used Openbabel to get Z-Matrix input.. Please see the attached file and tell me what is wrong in the input file? I get this error  "UNKNOWN CONNECTION ATOM=     ON ZMAT CARD  49". Please help. Please send me a samples Z-Matrix input file for FIREFLY8.
>>2) I read that "Natural Internals" are the fastest.. What are Natural Internals and how do I get them for a given cartesian coordinate system?

>>Regards,


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