Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Alex Granovsky
gran@classic.chem.msu.su

this is because properties are not yes programmed for double-hybrid functionals.

Hope this helps.

Kind regards,
Alex Granovsky



On Sat Jan 4 '14 2:46pm, David G. wrote
---------------------------------------
>Hi

>when I use the following groups surprisingly FF avoids writing NBO data as output and ignores to do NBO calculation. I didn't have such issue when I used B3LYP. Is there anything wrong with combination of B2PLYP and NBO ?

>$contrl runtyp=energy dfttyp=B2PLYP $end
>$nbo NLMO plot file=dd BNDIDX NEDA $end

>Best Wishes, David