CCL:G: Converges using HF and hybrid DFT, but fails to converge using pure
DFT
- From: "Dr. Vitaly Chaban"
<vvchaban,+,gmail.com>
- Subject: CCL:G: Converges using HF and hybrid DFT, but fails to
converge using pure DFT
- Date: Tue, 11 Feb 2014 17:00:25 +0100
Sent to CCL by: "Dr. Vitaly Chaban" [vvchaban__gmail.com]
Dear All -
The wavefunction for the system consisting of 2nd and 3rd row elements
converges (at least to 10^(-7) Ha) using HF and hybrid DFT with modest
basis set, but it does not converge appropriately (converges only to
10^(-4) Ha) using pure DFT functionals. The geometry is close to
minimum, the cheap solutions, such as VShift, NoVarAcc, Guess=Read do
not work.
Which keyword(s) in Gaussian'09 would you suggest to enhance the SCF
convergence in this case?
Dr. Vitaly V. Chaban