Dear Ehsan,
Try restarting your job from the last point by
calculating analytic hessian at the first step. So modify the key word opt onto
opt=calcfc. You can also add the key word nosymm if you don't need a
constraint symmetry.
Hope this will help,
Best regards,
On 30
January 2011 12:09, Ehsan shakerzadeh ehsan_shakerzadeh()
yahoo.com <owner-chemistry[A]ccl.net> wrote:
Sent to CCL by: "Ehsan shakerzadeh" [ehsan_shakerzadeh|*|http://yahoo.com" target="_blank">yahoo.com]
Dear All,
I run a job for a week. after a week Maximum Displacement and RMS
Displacement are converged but Maximum Force and RMS force are not
converged.some last SCF steps are also appered:
SCF Done: E(RB+HF-LYP) = -3193.08688985 A.U. after
17 cycles
SCF Done: E(RB+HF-LYP) = -3193.09622481 A.U.
after 12 cycles
SCF Done: E(RB+HF-LYP) = -3193.09657987 A.U.
after 16 cycles
SCF Done: E(RB+HF-LYP) = -3193.09662031 A.U.
after 9 cycles
SCF Done: E(RB+HF-LYP) = -3193.09662458 A.U.
after 8 cycles
SCF Done: E(RB+HF-LYP) = -3193.09662526 A.U.
after 6 cycles
SCF Done: E(RB+HF-LYP) = -3193.09662536 A.U.
after 4 cycles
SCF Done: E(RB+HF-LYP) = -3193.08688985 A.U.
after 17 cycles
SCF Done: E(RB+HF-LYP) = -3193.09622481 A.U.
after 12 cycles
SCF Done: E(RB+HF-LYP) = -3193.09657987 A.U.
after 16 cycles
SCF Done: E(RB+HF-LYP) = -3193.09662031 A.U.
after 9 cycles
SCF Done: E(RB+HF-LYP) = -3193.09662458 A.U.
after 8 cycles
SCF Done: E(RB+HF-LYP) = -3193.09662526 A.U.
after 6 cycles
SCF Done: E(RB+HF-LYP) = -3193.09662536 A.U.
after 6 cycles
SCF Done: E(RB+HF-LYP) = -3193.08688994 A.U.
after 17 cycles
SCF Done: E(RB+HF-LYP) = -3193.09622477 A.U.
after 12 cycles
SCF Done: E(RB+HF-LYP) = -3193.09657986 A.U.
after 16 cycles
SCF Done: E(RB+HF-LYP) = -3193.09662030 A.U.
after 9 cycles
SCF Done: E(RB+HF-LYP) = -3193.09662457 A.U.
after 8 cycles
SCF Done: E(RB+HF-LYP) = -3193.09662526 A.U.
after 6 cycles
SCF is converged but again go to first step.
I would be pleased if anyone can help me to remove this problem.
Thanks in advance.
Ehsan
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