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Re: ghow to set dummy atom

Thomas Pijper
thomaspijper@hotmail.com


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.
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