From owner-chemistry@ccl.net Thu Jan 3 00:01:00 2013 From: "ashley chen huijia_15-#-yahoo.com" To: CCL Subject: CCL:G: Opt (exceeding number of steps) Message-Id: <-48040-130102235453-14621-WNCLPIHKOiNG2tSG9pndcQ%x%server.ccl.net> X-Original-From: ashley chen Content-Type: multipart/alternative; boundary="-814770868-1528283997-1357188882=:53300" Date: Thu, 3 Jan 2013 12:54:42 +0800 (SGT) MIME-Version: 1.0 Sent to CCL by: ashley chen [huijia_15%a%yahoo.com] ---814770868-1528283997-1357188882=:53300 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear CCl users,=A0=0A=0AI have tried the follow keywords for my Gaussian op= timization calculations but I am still getting the same error.=A0=0A=0A#p b= 3lyp/aug-cc-pvtz opt=3D(CalcAll,NRScale,modredundant,Maxcycles=3D1000) scf= =3D(tight,MaxCycles=3D1000) nosymm scrf=3D(iefpcm,solvent=3Dwater)=0A=0A=0A= =0A=0A=A0 =A0 =A0 =A0 =A0Item =A0 =A0 =A0 =A0 =A0 =A0 =A0 Value =A0 =A0 Thr= eshold =A0Converged?=0A=A0Maximum Force =A0 =A0 =A0 =A0 =A0 =A00.002105 =A0= =A0 0.000450 =A0 =A0 NO=0A=A0RMS =A0 =A0 Force =A0 =A0 =A0 =A0 =A0 =A00.00= 0791 =A0 =A0 0.000300 =A0 =A0 NO=0A=A0Maximum Displacement =A0 =A0 0.025582= =A0 =A0 0.001800 =A0 =A0 NO=0A=A0RMS =A0 =A0 Displacement =A0 =A0 0.007064= =A0 =A0 0.001200 =A0 =A0 NO=0A=A0Predicted change in Energy=3D-7.971122D-0= 5=0A=A0Optimization stopped.=0A=A0 =A0 -- Number of steps exceeded, =A0NSte= p=3D 100=0A=A0 =A0 -- Flag reset to prevent archiving.=0A=0AIs there anyway= to get about this error? Thanks in advance!!=A0=0A=0ARegards,=A0=0AAshley= =A0 ---814770868-1528283997-1357188882=:53300 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Dear CCl users,

I have tried the follow keywords for my Ga= ussian optimization calculations but I am still getting the same error.&nbs= p;

#p b3lyp/aug-cc-pvtz opt=3D= (CalcAll,NRScale,modredundant,Maxcycles=3D1000) scf=3D(tight,MaxCycles=3D10= 00) nosymm scrf=3D(iefpcm,solvent=3Dwater)

&= nbsp; Item Value &nb= sp; Threshold Converged?

Maximum Force = 0.002105 0.000450 NO

RMS Force = 0.000791 0.000300 NO

=

Maximum Displacement &n= bsp; 0.025582 0.001800 NO

RMS Displacement &= nbsp; 0.007064 0.001200 NO

Predicted change in Energy=3D-7.971122D-05<= /div>

Optimization stopp= ed.

-- Num= ber of steps exceeded, NStep=3D 100

-- Flag reset to prevent archiving.

Is there anyway to get about this error? Thanks in advance!!=

Regards,

Ashley

---814770868-1528283997-1357188882=:53300-- From owner-chemistry@ccl.net Thu Jan 3 19:19:00 2013 From: "chemistkrn chemistkrn{}gmail.com" To: CCL Subject: CCL:G: Opt (exceeding number of steps) Message-Id: <-48041-130103045311-29910-dwv9AN4L85MkLbcR2eijiQ__server.ccl.net> X-Original-From: chemistkrn Content-Type: multipart/alternative; boundary=14dae934078749de2f04d25f54ca Date: Thu, 3 Jan 2013 15:23:04 +0530 MIME-Version: 1.0 Sent to CCL by: chemistkrn [chemistkrn%%gmail.com] --14dae934078749de2f04d25f54ca Content-Type: text/plain; charset=ISO-8859-1 *Hi,* * I think You are giving high rough structure or if were not so try with different * * * *geometry... * * * On Thu, Jan 3, 2013 at 10:24 AM, ashley chen huijia_15-#-yahoo.com < owner-chemistry:+:ccl.net> wrote: > Dear CCl users, > > I have tried the follow keywords for my Gaussian optimization calculations > but I am still getting the same error. > > #p b3lyp/aug-cc-pvtz opt=(CalcAll,NRScale,modredundant,Maxcycles=1000) > scf=(tight,MaxCycles=1000) nosymm scrf=(iefpcm,solvent=water) > > > > Item Value Threshold Converged? > Maximum Force 0.002105 0.000450 NO > RMS Force 0.000791 0.000300 NO > Maximum Displacement 0.025582 0.001800 NO > RMS Displacement 0.007064 0.001200 NO > Predicted change in Energy=-7.971122D-05 > Optimization stopped. > -- Number of steps exceeded, NStep= 100 > -- Flag reset to prevent archiving. > > Is there anyway to get about this error? Thanks in advance!! > > Regards, > Ashley > -- *With Regards :* *Kiran Kumar T.,* *Research Scholar,* *Chemistry Deptt.,* *VNIT,Nagpur.* *www,vnit.ac.in* --14dae934078749de2f04d25f54ca Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Hi,

=A0 =A0 I think You are giving =A0high r= ough structure or if were not so try with different=A0

geometry...

=A0 =A0=A0

On Thu, Jan 3, 2013 at 10:24 AM, ashley chen huijia_15-#-yahoo.com <owner-chemistry:+:ccl.net> wro= te:

Dear CCl users,=A0

I have tried the follow keyword= s for my Gaussian optimization calculations but I am still getting the same= error.=A0

#p b= 3lyp/aug-cc-pvtz opt=3D(CalcAll,NRScale,modredundant,Maxcycles=3D1000) scf= =3D(tight,MaxCycles=3D1000) nosymm scrf=3D(iefpcm,solvent=3Dwater)

=

=A0 =A0 =A0 =A0 =A0It= em =A0 =A0 =A0 =A0 =A0 =A0 =A0 Value =A0 =A0 Threshold =A0Converged?

=A0Maximum Force =A0 =A0 =A0 = =A0 =A0 =A00.002105 =A0 =A0 0.000450 =A0 =A0 NO
=A0RMS =A0 =A0 Force =A0 =A0 =A0 =A0 =A0 =A00.000791 = =A0 =A0 0.000300 =A0 =A0 NO
=A0Maximum Displacement =A0 =A0 0.025582 =A0 =A0 0.001800 =A0 =A0 NO
<= div style=3D"background-color:transparent">=A0RMS =A0 =A0 Displacement =A0 = =A0 0.007064 =A0 =A0 0.001200 =A0 =A0 NO
=A0Predicted change in Energy=3D-7.971122D-05
=A0Optimization stopped.
=A0 =A0 -- Number of steps exceeded, =A0NStep=3D 100
=A0 =A0 -- Flag reset to prevent archiving.

Is there anyway to get about this error? Thanks in ad= vance!!=A0

Regards,=A0
Ashley=A0

--

With Regards :
=A0

Kiran Kumar T.,
Research Scholar,
Chemistry Deptt.,
VNIT,Nagpur.
www,vnit.ac.in

--14dae934078749de2f04d25f54ca--