TURBOMOLE Users Forum

Forum General => Miscellaneous => Topic started by: Wilberth Narvaez on December 17, 2015, 08:41:11 PM

Title: JOBBSSE CALCULATION FAILS WITH AN ODD-NUMBER-OF-ELECTRONS SYSTEM
Post by: Wilberth Narvaez on December 17, 2015, 08:41:11 PM

Hello,

I am attempting to run the JOBBSSE script to obtain the corrected energies of a [Cu-CH3COOH]^(+2) system, but the calculation fails. I have successfully ran the calculation for a [Cu-CH3COOH]^(+1) system implementing the same set-up as for the +2 system. The system with the +2 charge has 59 electrons. The fragments are defined as 1=CH3COO2H and 2=Cu. Fragment 2 is assigned a +2 charge in the "cha" menu, while fragment 1 is assigned a charge of 0. I assume that the error is due to fragment 1 being a closed-shell system, while fragment 2 is an open-shell system. However, I do not know how adapt JOBBSSE for such a case. What might fix the problem?

Title: Re: JOBBSSE CALCULATION FAILS WITH AN ODD-NUMBER-OF-ELECTRONS SYSTEM
Post by: christof.haettig on December 18, 2015, 10:41:45 AM

What means "failed"? Did it crash or did it give wrong  results?

The Cu^+2 * CH3COOH might be unstable w.r.t. to an electron transfer reaction into Cu^+1 * CH3COOH^+1. If this happened in the dimer calculation, a counterpoise correction computed with Cu^+2 and CH3COOH  as fragments will give unphysical results.

Christof