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 9 kb attachment
[ 1.out ]
Mon Dec 24 '12 8:10pm
This message read 1102 times
![[ Previous ]](/ceilidh-icons/ceil_prv.gif){kind=icon}
![[ Next ]](/ceilidh-icons/ceil_nxt.gif){kind=icon}
![[ Index ]](/ceilidh-icons/ceil_ind.gif){kind=icon}
Mon Dec 24 '12 8:10pm![[ Reply ]](/ceilidh-icons/ceil_rep.gif){kind=icon}
![[ Edit ]](/ceilidh-icons/ceil_edt.gif){kind=icon}
![[ Delete ]](/ceilidh-icons/ceil_del.gif){kind=icon}
This message read 1102 times