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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