Subject: Zn and Cd in MNDO/d

From: [email-masked] (Alexander Voityuk)
Date: Mon, 18 Apr 1994 10:00:52 +0100

< Does your program also support the elements underneath 
<Hg, i.e. Cd and Zn?  We have tried PM3 and found it to be less than
<desirable for these three elements.
<Tom Cundari 

MNDO/d calculations of molecules containing Zn,Cd, Hg are supported by SIBIQ program. 
An IBM PC version of the program is available with anonymous ftp from 
ocisgi7.unizh.ch as /pub/sibiq/sibiq100.zip. 

  Mean absolute errors for heat of formation 
    of Zn molecules (20 COMPARISONS)    4.77 (MNDO/d),19.55 (MNDO), 20.34(AM1), 17.85 (PM3)                               

  Mean absolute errors for heat of formation (kcal/mol)
    of Cd molecules (18 COMPARISONS)   5.60 (MNDO/d)   31.32 (PM3)                                                    

Thanks
Dr. Alexander Voityuk