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Adding Z-Matrix Input to FIREFLY8...
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?
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Mon Dec 24 '12 8:10pm
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