From owner-chemistry ^%at%^ ccl.net Sat Jan 15 15:59:00 2011 From: "Esteban Gabriel Vega Hissi egvega . gmail.com" To: CCL Subject: CCL:G: OPTIMIZATION OF LARGE COMPUND Message-Id: <-43642-110115153500-983-XBT8h2NpYnYvnOzPtFlqxA(!)server.ccl.net> X-Original-From: Esteban Gabriel Vega Hissi Content-Type: multipart/alternative; boundary=485b393ab8653707480499e87b40 Date: Sat, 15 Jan 2011 17:34:25 -0300 MIME-Version: 1.0 Sent to CCL by: Esteban Gabriel Vega Hissi [egvega-#-gmail.com] --485b393ab8653707480499e87b40 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi, the error is because SCF didn't converge and maximum number of cycles achived. Try SCF=3Dmaxcyle=3D800 (or any number bigger than default). If SC= F did not converge within the new maxcycle number, try SCF=3Dqc, 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 Qu=EDmica Universidad Nacional de San Luis Argentina On Sat, Jan 15, 2011 at 4:19 PM, MACIEJ JANICKI asia595%poczta.onet.pl < owner-chemistry[-]ccl.net> wrote: > > 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) =3D -1169.89227230 A.U. after 129 cycles > Convg =3D 0.1554D-06 -V/T =3D 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=3Dqc and also increase number of > cycles > SCF=3D(MaxCycle=3D1000) and also error > > what do you think about this??? What should i do to finish my optimizatio= n > at > b3lyp/aug-cc-pVDZ??? > with kind regards maciej from poland > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --485b393ab8653707480499e87b40 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,
the error is because SCF didn't converge and maximum number of c= ycles achived. Try SCF=3Dmaxcyle=3D800 (or any number bigger than default).= If SCF did not converge within the new maxcycle number, try SCF=3Dqc, It i= s slower but works fine with some dificult cases. Read more about this keyw= ords usage at: ht= tp://www.gaussian.com/g_tech/g_ur/k_scf.htm

hope this help

Esteban Gabriel Vega Hissi
Dpto. de Qu=EDmica<= br>Universidad Nacional de San Luis
Argentina



On Sat, Jan 15, 2011 at 4:19 PM, MACIEJ JANICKI asia595%poczta.onet.pl <owner-chemistry[-]ccl.net> wrote:

Sent to CCL by: "MACIEJ =A0JANICKI" [asia595^poczta.onet.pl]
HELLO
i have a problem with optimization of side chain of palitaksel(taxol)(49 at= oms)
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

=A0Convergence criterion not met.
=A0SCF Done: =A0E(RB3LYP) =3D =A0-1169.89227230 =A0 =A0 A.U. after =A0129 c= ycles
=A0 =A0 =A0 =A0 =A0 =A0 Convg =A0=3D =A0 =A00.1554D-06 =A0 =A0 =A0 =A0 =A0= =A0 -V/T =3D =A02.0065
=A0Convergence failure -- run terminated.
=A0Error termination via Lnk1e in /opt/gaussian/g09/l502.exe at Sat Jan 15<= br> 10:27:39 2011.
=A0when i use as start geometry from B3LYP/cc-pVDZ and also B3lYP/6-31++G**=
i use in route section options like SCF=3Dqc and also increase number of cy= cles
SCF=3D(MaxCycle=3D1000) and also error

what do you think about this??? What should i do to finish my optimization = at
b3lyp/aug-cc-pVDZ???
=A0with kind regards maciej from poland



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