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...

sanya
sanya@photonics.ru

Actually, automatically generated internal coordinates (nonzero NZVAR in $CONTRL and $ZMAT DLC=.t. AUTO=.t. $END group) are even better than Z-matrix, and you may use COORD=UNIQUE with them.

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,

[ Previous ] [ Next ] [ Index ]           Mon Dec 24 '12 9:31pm
[ Reply ] [ Edit ] [ Delete ]           This message read 871 times