Alex Granovsky
gran@classic.chem.msu.su
>Is the "COORD=ZMT" and using z-matrix format in $DATA group
>necessary for the DLC optimization or not ? when I use external
>basis sets and ECPs (Method 1), it is clear that there is not a
>$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!
No, it is not necessary. You can provide cartesian coordinated
as input while still use DLCs for optimization:
$contrl coord=unique nzvar=some_number $end $basis... $data... $zmat dlc=.t. auto=.t. $end
Best regards,
Alex Granovsky