CCL:G: SCF convergence problem with M06L functional in Gaussian 09
- From: "Guzman, Francisco" <fg58^njit.edu>
- Subject: CCL:G: SCF convergence problem with M06L functional in
Gaussian 09
- Date: Fri, 26 Feb 2016 08:31:16 -0500
What is the error? Error termination L9999? Can you post your input file as
well.
On Fri, Feb 26, 2016 at 12:12 AM, Bulumoni Kalita bulumoni:dibru.ac.in <
owner-chemistry- -ccl.net> wrote:
>
> Sent to CCL by: "Bulumoni Kalita" [bulumoni- -dibru.ac.in]
> Dear CCL users,
> I have optimized tetrahedral structure of Pd4 cluster in
> (UB3LYP/LANL2DZ) level in Gaussian 09. I wanted to repeat the calculation
> in (UM06L/LANL2DZ) level. However, SCF is not converging in this case.
> Rather it is fluctuating between to range of values. I have tried using
> SCF(xqc, maxcycle=500), opt(maxcycle=500) etc.
>
> Please give your valuable suggestions to overcome this problem.>
>
>
--
Francisco Guzman
PhD Candidate
Otto H. York Department of Chemical, Biological and Pharmaceutical
Engineering
New Jersey Institute of Technology
Email: fg58- -njit.edu, guzman.research- -gmail.com
Cell: 347-806-3977