From owner-chemistry@ccl.net Wed May 4 13:44:00 2011 From: "Sujit Kumar Mondal sujitharvard###gmail.com" To: CCL Subject: CCL:G: MO6 Message-Id: <-44540-110504133603-12067-F9VdfwPh6YcOW7NbzhF3MQ=server.ccl.net> X-Original-From: Sujit Kumar Mondal Content-Type: multipart/alternative; boundary=001636ed6a183b902404a276b074 Date: Wed, 4 May 2011 12:35:53 -0500 MIME-Version: 1.0 Sent to CCL by: Sujit Kumar Mondal [sujitharvard[]gmail.com] --001636ed6a183b902404a276b074 Content-Type: text/plain; charset=ISO-8859-1 Thanks to Deepthi Jose and Aloysius Bella for your suggestion. Can anyone suggest me the possible answer regarding to my 2nd question... *"2)# M06/6-311+G(d,p) opt scf=(tight, cdiis) for Fe+3 complex, link died couple of times after 30min of run!! I do not know the reason behind it, though b3lyp gave nice results, anybody can suggest what will be the probable problem for this case?"* i know transition metal generally behaves very funny sometimes..earlier i used the los-almos basis set for (Effective core-potential) Fe+3-complex and it gave some good results but here with M06 i am screwed now!! please suggest me... Sujit On Wed, May 4, 2011 at 12:09 AM, Aloysius Bella aloysius.bella[-] rediffmail.com wrote: > Hi Sujit, > Do check whether you have typed MO6 or M06. You should put M(zero > i.e.,number)6 , not M(O-alphabet)6. try. > regards, > Bella. > On Wed, 04 May 2011 09:35:04 +0530 "Sujit Kumar Mondal sujitharvard### > gmail.com" wrote > > > *Hi all* > *I am sujit, i am working with Gaussian-09 very recently(2months)/ can be > described as a beginnner. I am very much using B3lyp hybrid-function for > verious calculation such geometry opt, IRC, Scrf etc but recently i am > facing problem with MO6 function for IRC calculation!! * > *1)# MO6/6-311+G(d,p) IRC=(calcfc,maxcycle=1000) > scf=(tight,maxcycle=1000,cdiis) showing me all the time* *syntax error!! can > anyone tell me what kind of mistake I am making during my input command in > the route section?* > ** > *2)# MO6/6-311+G(d,p) opt scf=(tight, cdiis) for Fe+3 complex, link died > couple of times after 30min of run!! I do not know the reason behind it, > though b3lyp gave nice results, anybody can suggest what will be the > probable problem for this case?* > > *3)# MO6/6-311+G(d,p) opt=(calcall,maxcycle=600) > scf=(tight,maxcycle=600,cdiis) Also I am having problem for frequency > calculation using MO6, syntax error, please correct my mistake?* > ** > *Looking forward for suggestions* > ** > *Sujit* > ** > ** > > > --001636ed6a183b902404a276b074 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Thanks to Deepthi Jose and Aloysius Bella for = your suggestion. Can anyone suggest me the possible answer regarding to my = 2nd question...=20
"2)# M06/6-311+G(d,p) opt scf=3D(tight, cdiis) for Fe+3 c= omplex,=A0link died couple of times after 30min of run!! I do not know the = reason behind it, though b3lyp gave nice results, =A0anybody can suggest wh= at will be the probable=A0problem for this case?"
=A0
i know transition metal generally behaves very= funny sometimes..earlier i used the los-almos basis set for (Effective cor= e-potential) Fe+3-complex and it gave some good results but here with M06 i= am screwed now!! please suggest me...
=A0
Sujit
=A0
=A0
On Wed, May 4, 2011 at 12:09 AM, Aloysius Bella = aloysius.bella[-]rediffmail.com <owner-chemistry= ,,ccl.net> wrote:
Hi Sujit,
Do check whether yo= u have typed MO6 or M06. You should put M(zero i.e.,number)6 ,=A0 not M(O-a= lphabet)6. try.
regards,
Bella.
On Wed, 04 May 2011 09:35:04 +0530 "Sujit Kumar = Mondal sujitharvard###gmail= .com" <owner-chemistry:-:ccl.net> wrote
>=20
Hi all
I am sujit, i am working with=A0Gaussian-09 very recently(2mon= ths)/ can be described as a beginnner. I am very much using B3lyp hybrid-fu= nction for verious calculation such geometry opt, IRC, Scrf etc but recentl= y i am facing problem with MO6 function for IRC calculation!!
1)# MO6/6-311+G(d,p) IRC=3D(calcfc,maxcycle=3D1000) scf=3D(tig= ht,maxcycle=3D1000,cdiis) showing me all the time syntax error!!=A0can anyone = tell me what kind of mistake I am=A0making during my input command in the r= oute section?
=A0
2)# MO6/6-311+G(d,p) opt scf=3D(tight, cdiis) for Fe+3 complex= ,=A0link died couple of times after 30min of run!! I do not know the reason= behind it, though b3lyp gave nice results, =A0anybody can suggest what wil= l be the probable=A0problem for this case?
=A0
3)# MO6/6-311+G(d,p) opt=3D(calcall,maxcycle=3D600) scf=3D(tig= ht,maxcycle=3D600,cdiis)=A0Also=A0I am having problem for frequency calcula= tion using MO6, syntax error, please correct my mis= take?
=A0
Looking forward for suggestions=
=A0
Sujit
=A0
=A0


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