Hi, dear colleague:

I performed frequency calculation of the dimer of heavy metal atom with
ADF2000,but it was not converged. Before frequency calculation, the bond
length was optimized with the smear specification(default symmetry). the
geometry optimization was converged with non-integer occupation number. The
t21 file from geometry optimization was restart in frequency calculation.
My questions are :
1. what's the reason why the frequency calculation suffered from
convergence?
2. For the optimization, with restart of the t21 file, optimization was
repeat without smear specification, but non-integer occupation number was
still observed. How to avoid non-integer occupation number.

Yi Luo

luo_at_aki.che.tohoku.ac.jp
Received on 2001-11-02 14:15:29