From: Esteban Gabriel Vega Hissi <egvega-x-gmail.com>
Subject: CCL:G: OPTIMIZATION OF LARGE COMPUND
Date: Sat, 15 Jan 2011 17:34:25 -0300
Hi, the error is because SCF didn't converge and maximum number of cycles
achived. Try SCF=maxcyle=800 (or any number bigger than default). If SCF did not
converge within the new maxcycle number, try SCF=qc, It is slower but works fine
with some dificult cases. Read more about this keywords usage at: http://www.gaussian.com/g_tech/g_ur/k_scf.htm
hope this help
Esteban Gabriel Vega Hissi Dpto. de
Química Universidad Nacional de San
Luis Argentina
Sent to CCL by: "MACIEJ JANICKI" [asia595^poczta.onet.pl]
HELLO
i have a problem with optimization of side chain of palitaksel(taxol)(49
atoms)
i have an optimal structure of this compound in B3lYP/6-31++G** and also in
B3LYP/cc-pVDZ now i want to optimize in B3LYP/aug-cc-pVDZ in standard
optimization will appear a erorr
Convergence criterion not met.
SCF Done: E(RB3LYP) = -1169.89227230 A.U. after
129 cycles
Convg = 0.1554D-06
-V/T = 2.0065
Convergence failure -- run terminated.
Error termination via Lnk1e in /opt/gaussian/g09/l502.exe at Sat Jan
15
10:27:39 2011.
when i use as start geometry from B3LYP/cc-pVDZ and also
B3lYP/6-31++G**
i use in route section options like SCF=qc and also increase number of
cycles
SCF=(MaxCycle=1000) and also error
what do you think about this??? What should i do to finish my optimization
at
b3lyp/aug-cc-pVDZ???
with kind regards maciej from poland