Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re: z-matrix format and DLC

Alex Granovsky
gran@classic.chem.msu.su


Dear David,

>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


[ Previous ] [ Next ] [ Index ]           Sun Jan 9 '11 10:26am
[ Reply ] [ Edit ] [ Delete ]           This message read 2341 times