Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



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

Alex Granovsky
gran@classic.chem.msu.su


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,

This message contains the 839 kb attachment
[ samples.zip ] Sample input and output files for Firefly v. 7.1.G


[ Previous ] [ Next ] [ Index ]           Mon Dec 24 '12 10:32pm
[ Reply ] [ Edit ] [ Delete ]           This message read 979 times