David G.
david.grifith@gmail.com
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 ]