Ceilidh ... Re^2: ghow to set dummy atom

Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

We are NATO-free zone

Re^2: ghow to set dummy atom

Dear All,

While the solution suggested by Thom to set dummy atoms in Cartesian coordinates work perfectly, could someone please suggest a way to do the same in internal coordinates?

Meghna

On Thu Feb 6 '14 11:12am, Thomas Pijper wrote
---------------------------------------------
>Dear Kaushik,

>Dummy/ghost atoms are described in the manual on page 75. In short, a ghost atom is specified by placing a negative sign in front of the charge. An example:

O 8.0 -1.411087 -1.022605 -1.001415
H 1.0 -2.196224 -0.454859 -1.004828
H 1.0 -1.111711 -1.052794 -1.922420
O -8.0 0.616682 0.473774 0.420136
H -1.0 0.973421 -0.026190 1.167563
H -1.0 -0.051557 -0.112528 0.012392

>This specifies two water molecules, the second of which consists of ghost atoms.
>
>
>Kind regards,
>Thom
>
>
>
>On Thu Feb 6 '14 5:27am, kaushik hatua wrote
>--------------------------------------------
>>dear all
>>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.

Tue Jan 13 '15 1:23pm

This message read 739 times