CCL: SCF convergence problem with M06L functional in Gaussian 09
- From: "Bulumoni Kalita"
<bulumoni++dibru.ac.in>
- Subject: CCL: SCF convergence problem with M06L functional in
Gaussian 09
- Date: Sat, 27 Feb 2016 00:03:39 -0500
Sent to CCL by: "Bulumoni Kalita" [bulumoni|-|dibru.ac.in]
Dear Users,
Thank you very much for your replies. The error shows as
"Convergence failure -- run terminated"
The input is as follows
%chk=Pd4_3.chk
# opt(maxcycle=500) um06l/genecp nosym
Pd4
0 1
Pd 1.55076100 -0.20840900 -0.52663500
Pd -0.96047300 -1.23708300 -0.51996300
Pd 0.00639500 -0.00412900 1.56159200
Pd -0.59668400 1.44962100 -0.51499300
Pd 0
LANL2DZ
****
Pd 0
LANL2DZ
Freezing one atom also did not solve the problem.
Look forward for your discussion.