Dear Naser, link 1502 error is related to SCF
convergence error. to overcome this error you can use scf keywords such as
scf=maxcycle=500 NOSYMM another comment is use different basis set for
Fe atom (see extrabasis keyword from help or manual). please let me know if
you could not solve this problem. Regards B.H
--- On Fri,
6/19/09, Naser Eltaher Eltayeb nasertaha90/./yahoo.co.uk
<owner-chemistry[]ccl.net> wrote:
Sent to CCL by:
"Naser
Eltaher Eltayeb" [nasertaha90]![yahoo.co.uk] Dear All
I am trying to
optmize Fe(OH)3 using hf/6-31+g but always I get this
message:
>>>>>>>>>> Convergence criterion
not met. SCF Done: E(UHF) = -1488.40938041
A.U. after 129 cycles
Convg = 0.3874D-02
-V/T = 2.0007
S**2 = 0.9208
Annihilation of the first spin contaminant: S**2 before annihilation
0.9208, after
0.7543 Convergence failure -- run terminated. Error
termination via Lnk1e in C:\G03W\l502.exe at Fri Jun 19 03:08:29 2009. Job
cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File
lengths (MBytes): RWF= 16 Int=
0 D2E= 0 Chk= 1 Scr=
1
Could anyone give me suggesion How to overcome this
error.
Thank you
Naser
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