CCL:G: how to set spin for adsorbates/substrate systems

From: "Jianhui Lan" <lanjh03::sohu.com>
Subject: CCL:G: how to set spin for adsorbates/substrate systems
Date: Tue, 25 Apr 2006 09:54:20 -0400

 Sent to CCL by: "Jianhui   Lan" [lanjh03]^[sohu.com]
   When studying the adsorption of small molecules on substrates, we are often
 confronted with the spin problem! Now I am confused with this problem!
   For example, if I want to study the following case:
   (1)spin-triplet CO2 molecule adsorbed on some substrate
   (2)spin-singlet CO2 molecule adsorbed on some substrate
   (3)the CO2 molecule charged with a electron adsorbed on some substrate
   here, the substrate is set to be 3
  can anyone tell me how to set the spin of the complex? We know in the present
 softwares such as Gaussian and et al, we can set the total spin only! I am eager
 to know how to discriminate the three cases! Thank you for your instruction!