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z-matrix format and DLC

David G.
david.grifith@gmail.com


Dear Firefly Users

Is the "COORD=ZMT" and using z-matrix format in $DATA group necessary for the DLC optimization or not ? when I use external basis sets and ECPs (Method 1 ,http://classic.chem.msu.su/gran/gamess/index.htmlhttp://classic.chem.msu.su/gran/gamess/index.htmlhttp://classic.chem.msu.su/gran/gamess/index.htmlhttp://classic.chem.msu.su/gran/gamess/index.html), it is clear that there is not a $BASIS group in my input file, and if I use "COORD=ZMT" Firefly says :  
ERROR! USE OF COORD=CART/ZMT/ZMTMPC REQUIRES
THAT YOU SPECIFY THE BASIS SET WITH $BASIS!

I appreciate you help in advance.


--
Sincerely Yours
David G.
JCU

[ This message was edited on Sat Jan 8 '11 at 4:40am by the author ]


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