Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
ghow to set dummy atom
firstly I must thank all of you that I have successfully successfully install and able to run it after using -I command as suggested by granovsky. however I like to ask how can we specify a dummy atom which would have orbitals but no electrons and thus charges. Gaussian has this options but did firefly implemented this. I must say this is equivalent to counterpoise correction calculating bsse energy. any help will be appreciated.
Thu Feb 6 '14 5:27am
This message read 636 times