From owner-chemistry@ccl.net Thu Jul 11 09:47:00 2013 From: "anjan roy aroy6-*-uic.edu" To: CCL Subject: CCL:G: frequency dependent CPHF and Linear response TDDFT Gaussian Message-Id: <-48932-130710215709-21150-eaCd3yCVC/oj2NT8keVtZw++server.ccl.net> X-Original-From: "anjan roy" Date: Wed, 10 Jul 2013 21:57:08 -0400 Sent to CCL by: "anjan roy" [aroy6(!)uic.edu] Hello, I mildy understand that in the static limit Linear Response TDDFT(Casida) is just coupled perturbed hartree fock (CPHF). Could anyone tell me / point me to what is the difference between Casida's LR- TDDFT formalism and frequency dependent CPHF ?? Also, from a practical perspective in Gaussian how would CPHF=ReadFq for polarizability be different from a time dependent TD calculation for the same? regards Anjan PS - I hope this question makes sense. From owner-chemistry@ccl.net Thu Jul 11 12:40:00 2013 From: "Luc M LeBlanc lc280974%a%dal.ca" To: CCL Subject: CCL:G: IRC : Bulirsch-Stoer Method is not Converging, L123 - PreDWI Error! Message-Id: <-48933-130711092009-18756-0R3agrqJ/SLf/diR5qL7hg(~)server.ccl.net> X-Original-From: "Luc M LeBlanc" Date: Thu, 11 Jul 2013 09:20:08 -0400 Sent to CCL by: "Luc M LeBlanc" [lc280974~!~dal.ca] Hello, I have recently been trying to do IRC calculations on a few transition states, but many of the calculations end in error in the following way... The route section of my input is : #N RB3LYP/6-31G(d) IRC=(CalcFC,MaxPoints=500,MaxCycles=500,ReCorrect=Never,StepSize=10,Tight) Int=Ultrafine Test The output file gives me the following error : IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 500 WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half! L123 - PreDWI Error! Error termination via Lnk1e in /usr/local/gaussian/g09/l123.exe at Wed Jul 10 18:43:04 2013. I have tried to vary the step size and the convergence criteria, but nothing seems to work. I have also looked on the web for any clues on how to solve this problem, but had no luck. If anyone is able to help, that would be very much appreciated. Thank you in advance, Luc M. LeBlanc lc280974---dal.ca From owner-chemistry@ccl.net Thu Jul 11 13:15:00 2013 From: "Anon anon,example.none" To: CCL Subject: CCL:G: Singlet Dioxygen Optimization Failure at MP2/6-31G Message-Id: <-48934-130711095426-25909-DxA/p5lukx07pOYQ8b+09A/a\server.ccl.net> X-Original-From: "Anon" Date: Thu, 11 Jul 2013 09:54:25 -0400 Sent to CCL by: "Anon" [anon : example.none] I am trying to optimize singlet dioxygen at the MP2/6-31G level of theory but it is not working. Increasing the number of optimization steps does no good either. After the number of steps are used up, I see that the final length of the unoptimized molecule is about 50 Angstroms. At each optimization step Gaussian keeps increasing the bond length, failing to realize that the bond length is much smaller. Here is the input that I am using: # MP2/6-31G OPT 0 1 O O 1 R1 R1=1.2 Could someone add any insight to this issue? Why can't I optimize dioxygen, which is such a simple molecule? Can a specific keyword help this problem? From owner-chemistry@ccl.net Thu Jul 11 13:55:00 2013 From: "Chang, Christopher Christopher.Chang*nrel.gov" To: CCL Subject: CCL:G: Singlet Dioxygen Optimization Failure at MP2/6-31G Message-Id: <-48935-130711135000-20434-PkAWw4B4jCRhVRzVEDNddQ%server.ccl.net> X-Original-From: "Chang, Christopher" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 11 Jul 2013 11:49:52 -0600 MIME-Version: 1.0 Sent to CCL by: "Chang, Christopher" [Christopher.Chang*|*nrel.gov] Singlet dioxygen should be strongly multiconfigurational, so single-reference MP2 will be a bad choice. Might be the cause, but I can't comment any more specifically on that system. -----Original Message----- > From: owner-chemistry+christopher.chang==nrel.gov-#-ccl.net [mailto:owner-chemistry+christopher.chang==nrel.gov-#-ccl.net] On Behalf Of Anon anon,example.none Sent: Thursday, July 11, 2013 7:54 AM To: Chang, Christopher Subject: CCL:G: Singlet Dioxygen Optimization Failure at MP2/6-31G Sent to CCL by: "Anon" [anon : example.none] I am trying to optimize singlet dioxygen at the MP2/6-31G level of theory but it is not working. Increasing the number of optimization steps does no good either. After the number of steps are used up, I see that the final length of the unoptimized molecule is about 50 Angstroms. At each optimization step Gaussian keeps increasing the bond length, failing to realize that the bond length is much smaller. Here is the input that I am using: # MP2/6-31G OPT 0 1 O O 1 R1 R1=1.2 Could someone add any insight to this issue? Why can't I optimize dioxygen, which is such a simple molecule? Can a specific keyword help this problem?http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Thu Jul 11 14:30:00 2013 From: "Jiabo Li jiaboli{=}yahoo.com" To: CCL Subject: CCL:G: Singlet Dioxygen Optimization Failure at MP2/6-31G Message-Id: <-48936-130711140129-31357-h6vtBoY3wgJ4ayKAWX7JPw{=}server.ccl.net> X-Original-From: Jiabo Li Content-Type: multipart/alternative; boundary="-1508695697-1439521063-1373565681=:9600" Date: Thu, 11 Jul 2013 11:01:21 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Jiabo Li [jiaboli~!~yahoo.com] ---1508695697-1439521063-1373565681=:9600 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable O2 has a triplet ground state, not singlet. =0A=0A=0AFrom: "anon = hury anon,xx" =0ATo: "Li, Jiabo " = =0ASent: Thursday, July 11, 2013 6:54 AM=0ASubject: CCL= :G: Singlet Dioxygen Optimization Failure at MP2/6-31G=0A=0A=0A=0ASent to C= CL by: "Anon" [anon : example.none]=0AI am trying to optimi= ze singlet dioxygen at the MP2/6-31G level of theory but it is not working.= Increasing the number of optimization steps does no good either. After the= number of steps are used up, I see that the final length of the unoptimize= d molecule is about 50 Angstroms. At each optimization step Gaussian keeps = increasing the bond length, failing to realize that the bond length is much= smaller.=0A=0AHere is the input that I am using:=0A=0A# MP2/6-31G OPT=0A= =0A0 1=0AO=0AO 1 R1=0A=0AR1=3D1.2=0A=0ACould someone add any insight to thi= s issue? Why can't I optimize dioxygen, which is such a simple molecule? Ca= n a specific keyword help this problem?=0A=0A=0A=0A-=3D This is automatical= ly added to each message by the mailing script =3D-=0ATo recover the email = address of the author of the message, please change=0Athe strange character= s on the top line to the (a) sign. You can also=0Alook up the X-Original-From= : line in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY(a)ccl.net or= use:=0A=A0 =A0 =A0=0A=0AE-= mail to administrators: CHEMISTRY-REQUEST(a)ccl.net or use=0A=A0 =A0 =A0 http= ://www.ccl.net/cgi-bin/ccl/send_ccl_message=0A=0A=0A= =A0 =A0 =A0=0A=0ABefore postin= g, check wait time at: http://www.ccl.net=0A=0AJob: http://www.ccl.net/jobs= =0A= =0A=0A= =0A=0A=0A=A0 =A0 =A0 ==0A=0ARTFI: http://www.ccl.net/chemistry/abo= utccl/instructions/ ---1508695697-1439521063-1373565681=:9600 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
O2 has a triplet ground state= , not singlet.

From: "Anon anon,dal.c= a" <owner-chemistry(a)ccl.net>
= To: "Li, Jiabo " <jiaboli(a)yahoo.com>
Sent: Thursday, July 11, 2013 6:54 A= M
Subject: CCL:G: Single= t Dioxygen Optimization Failure at MP2/6-31G


Sent to CCL by: "anon  = " [anon : xx.xx]I am trying to optimize singlet dioxygen at the MP2/6-31G level of theory = but it is not working. Increasing the number of optimization steps does no = good either. After the number of steps are used up, I see that the final le= ngth of the unoptimized molecule is about 50 Angstroms. At each optimizatio= n step Gaussian keeps increasing the bond length, failing to realize that t= he bond length is much smaller.

Here is the input that I am using:
# MP2/6-31G OPT

0 1
O
O 1 R1

R1=3D1.2

Coul= d someone add any insight to this issue? Why can't I optimize dioxygen, whi= ch is such a simple molecule? Can a specific keyword help this problem?
=


-=3D This is automatically added to each message by the mailing= script =3D-the strange characters on the top line to the (a) sign. You= can also
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---1508695697-1439521063-1373565681=:9600-- From owner-chemistry@ccl.net Thu Jul 11 15:05:01 2013 From: "Abrash, Sam sabrash#,#richmond.edu" To: CCL Subject: CCL:G: Singlet Dioxygen Optimization Failure at MP2/6-31G Message-Id: <-48937-130711142507-19898-swQmpcoCH44LJO6MEE4Amw _ server.ccl.net> X-Original-From: "Abrash, Sam" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 11 Jul 2013 18:24:59 +0000 MIME-Version: 1.0 Sent to CCL by: "Abrash, Sam" [sabrash() richmond.edu] I am not an oxygen expert, but it's probably because its an excited state and you're using a grind state method. Or alternatively your input may default to a closed shell singlet when it should be open shell. Sent from my iPhone On Jul 11, 2013, at 2:13 PM, "Anon anon,example.none" wrote: > > Sent to CCL by: "Anon" [anon : example.none] > I am trying to optimize singlet dioxygen at the MP2/6-31G level of theory but it is not working. Increasing the number of optimization steps does no good either. After the number of steps are used up, I see that the final length of the unoptimized molecule is about 50 Angstroms. At each optimization step Gaussian keeps increasing the bond length, failing to realize that the bond length is much smaller. > > Here is the input that I am using: > > # MP2/6-31G OPT > > 0 1 > O > O 1 R1 > > R1=1.2 > > Could someone add any insight to this issue? Why can't I optimize dioxygen, which is such a simple molecule? Can a specific keyword help this problem?> > From owner-chemistry@ccl.net Thu Jul 11 15:40:01 2013 From: "kalyan onekalyan-*-yahoo.com" To: CCL Subject: CCL:G: IRC : Bulirsch-Stoer Method is not Converging, L123 - PreDWI Error! Message-Id: <-48938-130711143349-28488-IzfIU0SEw1VFQJZs89gltw(a)server.ccl.net> X-Original-From: kalyan Content-Type: multipart/alternative; boundary="-537478627-415407504-1373567622=:90213" Date: Thu, 11 Jul 2013 11:33:42 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: kalyan [onekalyan^^^yahoo.com] ---537478627-415407504-1373567622=:90213 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Jut omit input parameter Test code and also put nosym .=0Alet me inform =0A= Best regards=0Akalyan kumar dhar =0A=0A=0A=0A=0A=0A>_______________________= _________=0A> From: Luc M LeBlanc lc280974%a%dal.ca =0A>To: "Dhar, Kalyan kumar " =0A>Se= nt: Thursday, July 11, 2013 3:20 PM=0A>Subject: CCL:G: IRC : Bulirsch-Stoer= Method is not Converging, L123 - PreDWI Error!=0A> =0A>=0A>=0A>Sent to CCL= by: "Luc M LeBlanc" [lc280974~!~dal.ca]=0A>Hello,=0A>=0A>I have recently b= een trying to do IRC calculations on a few transition states, but many of t= he calculations end in error in the following way...=0A>=0A>The route secti= on of my input is :=0A>=0A>#N RB3LYP/6-31G(d) IRC=3D(CalcFC,MaxPoints=3D500= ,MaxCycles=3D500,ReCorrect=3DNever,StepSize=3D10,Tight) Int=3DUltrafine Tes= t=0A>=0A>The output file gives me the following error :=0A>=0A>IRC-IRC-IRC-= IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC=0A>Pt=A0 1 Step= number=A0 1 out of a maximum of 500=0A>WARNING: Bulirsch-Stoer Method is = not Converging=0A>PreDWI is cutting StpSiz in half!=0A>WARNING: Bulirsch-St= oer Method is not Converging=0A>PreDWI is cutting StpSiz in half!=0A>WARNIN= G: Bulirsch-Stoer Method is not Converging=0A>PreDWI is cutting StpSiz in h= alf!=0A>WARNING: Bulirsch-Stoer Method is not Converging=0A>PreDWI is cutti= ng StpSiz in half!=0A>WARNING: Bulirsch-Stoer Method is not Converging=0A>P= reDWI is cutting StpSiz in half!=0A>L123 - PreDWI Error!=0A>Error terminati= on via Lnk1e in /usr/local/gaussian/g09/l123.exe at Wed Jul=A0 10 18:43:04 = 2013.=0A>=0A>I have tried to vary the step size and the convergence criteri= a, but nothing seems to work. I have also looked on the web for any clues o= n how to solve this problem, but had no luck.=0A>=0A>If anyone is able to h= elp, that would be very much appreciated.=0A>=0A>Thank you in advance,=0A>= =0A>Luc M. LeBlanc=0A>lc280974||dal.ca=0A>=0A>=0A>=0A>-=3D This is automati= cally added to each message by the mailing script =3D-=0A>To recover the em= ail address of the author of the message, please change=0A>the strange char= acters on the top line to the ,, sign. You can also=0A>look up the X-Origina= l-From: line in the mail header.=0A>=0A>E-mail to subscribers: CHEMISTRY,,cc= l.net or use:=0A>=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_messag= e=0A>=0A=0A>=A0 = =A0 =A0=0A>=0A>Subscribe/Un= subscribe: =0A>=A0 =A0 =A0=0A>= =0A=0A>=0A>Job: http= ://www.ccl.net/jobs =0A>Conferences: http://server.ccl.net/chemistry/announ= cements/conferences/=0A>=0A>Search Messages: http://www.ccl.net/chemistry/s= earchccl/index.shtml=0A>=0A>If your mail bounces from CCL with 5.7.1 error,= check:=0A>=A0 =A0 =A0=0A>=0A>RTFI: http://= www.ccl.net/chemistry/aboutccl/instructions/=0A>=0A>=0A>=0A>=0A>=0A>=0A> ---537478627-415407504-1373567622=:90213 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Jut omit input parame= ter Test code and also put nosym .
let me inform
Best regards
kal= yan kumar dhar


From: Luc M LeBlanc lc280974%a%dal.ca <owner-chemistry,,= ccl.net>
To: "Dhar,= Kalyan kumar " <kalyan.dhar,,mail.polimi.it>
Sent: Thursday, July 11, 2013 3:20 PM=
Subject: CCL:G: IRC : Bulirsch-Sto= er Method is not Converging, L123 - PreDWI Error!

=0A
Sent to CCL by: "Luc M LeBlanc" [lc2809= 74~!~dal.ca]
Hello,

I have recently been trying to do IRC calcu= lations on a few transition states, but many of the calculations end in err= or in the following way...

The route section of my input is :
#N RB3LYP/6-31G(d) IRC=3D(CalcFC,MaxPoints=3D500,MaxCycles=3D500,ReCorrect= =3DNever,StepSize=3D10,Tight) Int=3DUltrafine Test

The output file = gives me the following error :

IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-= IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
Pt  1 Step number  1 out= of a maximum of 500
WARNING: Bulirsch-Stoer Method is not Converging PreDWI is cutting StpSiz in half!
WARNING: Bulirsch-Stoer Method is = not Converging
PreDWI is cutting StpSiz in half!
WARNING: Bulirsch-= Stoer Method is not Converging
PreDWI is cutting StpSiz in half!
WA= RNING: Bulirsch-Stoer Method is not Converging
PreDWI is cutting StpSiz= in half!
WARNING: Bulirsch-Stoer Method is not Converging
PreDWI is cutting StpSiz in half!
L123 - = PreDWI Error!
Error termination via Lnk1e in /usr/local/gaussian/g09/l1= 23.exe at Wed Jul  10 18:43:04 2013.

I have tried to vary the s= tep size and the convergence criteria, but nothing seems to work. I have al= so looked on the web for any clues on how to solve this problem, but had no= luck.

If anyone is able to help, that would be very much appreciate= d.

Thank you in advance,

Luc M. LeBlanc
lc280974||dal.ca


-=3D This is automatically added to each message by the maili= ng script =3D-
To recover the email address of the author of the message= , please change
the strange characters on the top line to the ,, sign. Yo= u can also
= E-mail to subscribers: CHEMISTRY,,ccl.net or use:
     

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<= br>




=20
---537478627-415407504-1373567622=:90213-- From owner-chemistry@ccl.net Thu Jul 11 19:58:01 2013 From: "Cu Phung cphung::methodist.edu" To: CCL Subject: CCL:G: Singlet Dioxygen Optimization Failure at MP2/6-31G Message-Id: <-48939-130711195528-6607-lph1d/9M5cpjiJA+e9QFsw:+:server.ccl.net> X-Original-From: "Cu Phung" Content-Type: multipart/mixed; boundary="=__Part6353E0C0.0__=" Date: Thu, 11 Jul 2013 19:54:56 -0400 Mime-Version: 1.0 Sent to CCL by: "Cu Phung" [cphung^^methodist.edu] This is a MIME message. If you are reading this text, you may want to consider changing to a mail reader or gateway that understands how to properly handle MIME multipart messages. --=__Part6353E0C0.0__= Content-Type: multipart/alternative; boundary="=__Part6353E0C0.1__=" --=__Part6353E0C0.1__= Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: quoted-printable Diatomic oxygen is not a singlet state but a triplet state. That is why = it won't optimize. Change the line 0 1 to 0 3 and it should work. CGP Sent from my iPad On Jul 11, 2013, at 1:04 PM, "Jiabo Li jiaboli{=3D}yahoo.com" wrote: > O2 has a triplet ground state, not singlet.=20 >=20 > From: "Anon anon,example.none" > To: "Li, Jiabo " =20 > Sent: Thursday, July 11, 2013 6:54 AM > Subject: CCL:G: Singlet Dioxygen Optimization Failure at MP2/6-31G >=20 >=20 > Sent to CCL by: "Anon" [anon : example.none] > I am trying to optimize singlet dioxygen at the MP2/6-31G level of = theory but it is not working. Increasing the number of optimization steps = does no good either. After the number of steps are used up, I see that the = final length of the unoptimized molecule is about 50 Angstroms. At each = optimization step Gaussian keeps increasing the bond length, failing to = realize that the bond length is much smaller. >=20 > Here is the input that I am using: >=20 > # MP2/6-31G OPT >=20 > 0 1 > O > O 1 R1 >=20 > R1=3D1.2 >=20 > Could someone add any insight to this issue? Why can't I optimize = dioxygen, which is such a simple molecule? Can a specific keyword help = this problem? >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D-the strange characters on the top line to the (_) sign. You can also > E-mail to subscribers: CHEMISTRY(_)ccl.net or use: > =3D >=20 > E-mail to administrators: CHEMISTRY-REQUEST(_)ccl.net or use>=20 > Subscribe/Unsubscribe:=20>=20>=20>=20 >=20 >=20 >=20 --=__Part6353E0C0.1__= Content-Type: text/html; charset=US-ASCII Content-Transfer-Encoding: quoted-printable Content-Description: HTML
Diatomic oxygen is not a = singlet state but a triplet state.  That is why it won't optimize. =  Change the line
  0 1
to
  0 = 3
and it should work.

CGP

Sent = > from my iPad

On Jul 11, 2013, at 1:04 PM, "Jiabo Li = jiaboli{=3D}yahoo.com" <owner-chemistry a ccl.net> wrote:

<= /div>
O2 = has a triplet ground state, not singlet.

From: = "Anon anon,example.none" = <owner-chemistry(_)ccl.net>
To: "Li, Jiabo " <jiaboli(_)yahoo.com>
Sent: Thursday, July 11, 2013 6:54 AM
Subject: CCL:G: Singlet Dioxygen = Optimization Failure at MP2/6-31G


Sent to CCL by: "anon  = " [anon : xx.ca<= /a>]
I am trying to optimize singlet dioxygen at the MP2/6-31G level of = theory but it is not working. Increasing the number of optimization steps = does no good either. After the number of steps are used up, I see that the = final length of the unoptimized molecule is about 50 Angstroms. At each = optimization step Gaussian keeps increasing the bond length, failing to = realize that the bond length is much smaller.

Here is the input = that I am using:

# MP2/6-31G OPT

0 1
O
O 1 R1

R1= =3D1.2

Could someone add any insight to this issue? Why can't I = optimize dioxygen, which is such a simple molecule? Can a specific keyword = help this problem?



-=3D This is automatically added to each = message by the mailing script =3D-the strange characters on the top = line to the (_) sign. You can also
E-mail to subscribers: = CHEMISTRY(_)ccl.net or use:
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RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



=
<= /blockquote> --=__Part6353E0C0.1__=-- --=__Part6353E0C0.0__=-- From owner-chemistry@ccl.net Thu Jul 11 20:58:00 2013 From: "Bradley Welch bwelch5[-]slu.edu" To: CCL Subject: CCL:G: Singlet Dioxygen Optimization Failure at MP2/6-31G Message-Id: <-48940-130711205632-1113-h5ZOdF1W73arJb0bY44a4w-x-server.ccl.net> X-Original-From: Bradley Welch Content-Type: multipart/alternative; boundary=047d7beb97a6bc49de04e145fa33 Date: Thu, 11 Jul 2013 19:56:22 -0500 MIME-Version: 1.0 Sent to CCL by: Bradley Welch [bwelch5 ~ slu.edu] --047d7beb97a6bc49de04e145fa33 Content-Type: text/plain; charset=ISO-8859-1 Singlet Oxygen does in fact exist as an excited state in the oxygen diatomic molecule. I think the O2 singlet needs to a more powerful method besides MP2 for an excited state calculation. I ran it through Gaussian 09 with CCSD(T)/6-311G** and it successfully completed. You might want to use a more robust basis set depending on what you are planning on doing, especially for an excited state. On Thu, Jul 11, 2013 at 6:54 PM, Cu Phung cphung::methodist.edu < owner-chemistry^^ccl.net> wrote: > Diatomic oxygen is not a singlet state but a triplet state. That is why > it won't optimize. Change the line > 0 1 > to > 0 3 > and it should work. > > CGP > > Sent > from my iPad > > On Jul 11, 2013, at 1:04 PM, "Jiabo Li jiaboli{=}yahoo.com" < > owner-chemistry]-[ccl.net> wrote: > > O2 has a triplet ground state, not singlet. > > *From:* "Anon anon,example.none" > > *To:* "Li, Jiabo " > *Sent:* Thursday, July 11, 2013 6:54 AM > *Subject:* CCL:G: Singlet Dioxygen Optimization Failure at MP2/6-31G > > > Sent to CCL by: "Anon" [anon : example.none] > I am trying to optimize singlet dioxygen at the MP2/6-31G level of theory > but it is not working. Increasing the number of optimization steps does no > good either. After the number of steps are used up, I see that the final > length of the unoptimized molecule is about 50 Angstroms. At each > optimization step Gaussian keeps increasing the bond length, failing to > realize that the bond length is much smaller. > > Here is the input that I am using: > > # MP2/6-31G OPT > > 0 1 > O > O 1 R1 > > R1=1.2 > > Could someone add any insight to this issue? Why can't I optimize > dioxygen, which is such a simple molecule? Can a specific keyword help this > problem?**the > strange characters on the top line to the (_) sign. You can also** > E-mail to subscribers: CHEMISTRY(_)ccl.net or use: > = > > E-mail to administrators: CHEMISTRY-REQUEST(_)ccl.net or use> **> ****Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > **> > > > > ********** > > -- Bradley Welch Saint Louis University Monsanto Hall Room 218 --047d7beb97a6bc49de04e145fa33 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Singlet Oxygen does in fact exist as an excited state in t= he oxygen diatomic molecule. I think the O2 singlet needs to a more powerfu= l method besides MP2 for an excited state calculation. I ran it through Gau= ssian 09 with CCSD(T)/6-311G** and it successfully completed. You might wan= t to use a more robust basis set depending on what you are planning on doin= g, especially for an excited state.=A0


On Thu, Jul 1= 1, 2013 at 6:54 PM, Cu Phung cphung::metho= dist.edu <owner-chemistry^^ccl.net> wrote:
Diatomic oxygen is no= t a singlet state but a triplet state. =A0That is why it won't optimize= . =A0Change the line
=A0 0 1
to
=A0 0 3
and it should work.

CGP

Sent > from my iPad

On Jul 11, 2013, at 1:04 PM, "Jiabo Li jiaboli{=3D}yahoo.com" <owner-chemistry]-[= ccl.net> wrote:

O2 has a triplet ground state, not singlet.
=

From:= "Anon anon,dal.ca" <owner-chemistry(_)ccl.net>
To: "Li, Jiabo " &= lt;jiaboli(_)yahoo.com&g= t;
Sent: Thursday, July = 11, 2013 6:54 AM
Subject: CCL:G: Singlet Diox= ygen Optimization Failure at MP2/6-31G


Sent to CCL by: "anon=A0 Cho= wdhury" [anon : dal.c= a]
I am trying to optimize singlet dioxygen at the MP2/6-31G level o= f theory but it is not working. Increasing the number of optimization steps= does no good either. After the number of steps are used up, I see that the= final length of the unoptimized molecule is about 50 Angstroms. At each op= timization step Gaussian keeps increasing the bond length, failing to reali= ze that the bond length is much smaller.

Here is the input that I am using:

# MP2/6-31G OPT

0 1O
O 1 R1

R1=3D1.2

Could someone add any insight to this i= ssue? Why can't I optimize dioxygen, which is such a simple molecule? C= an a specific keyword help this problem?



-=3D This is automatically added to eac= h message by the mailing script =3D-the strange characters on the to= p line to the (_) sign. You can also
E-mail to subscribers: CHEMISTRY(_)ccl.net= or use:
=A0 =A0 =A0 =3D

E-mail to administrators: CHEMISTRY-REQUEST(_)ccl.net or u= se
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message
=A0 =A0 =A0 http://www.ccl.net/chemistry/sub= _unsub.shtml
Conferences: http://server.= ccl.net/chemistry/announcements/conferences/

If your mail bounces from CCL with 5.7.1= error, check:
=A0 =A0 =A0 http://www.ccl.net/spammers.txt

RTFI: = http://www.ccl.net/chemistry/aboutccl/instructions/




=



--
Bradley Welc= h
Saint Louis University
Monsanto Hall Room 218
--047d7beb97a6bc49de04e145fa33-- From owner-chemistry@ccl.net Thu Jul 11 22:13:00 2013 From: "Hao-Bo Guo guohaobo[#]gmail.com" To: CCL Subject: CCL:G: Singlet Dioxygen Optimization Failure at MP2/6-31G Message-Id: <-48941-130711221138-9431-i9CqQVSpBQor6IJUATXrCg]*[server.ccl.net> X-Original-From: Hao-Bo Guo Content-Type: multipart/alternative; boundary=e89a8f923e7886055904e14707fd Date: Thu, 11 Jul 2013 22:11:31 -0400 MIME-Version: 1.0 Sent to CCL by: Hao-Bo Guo [guohaobo===gmail.com] --e89a8f923e7886055904e14707fd Content-Type: text/plain; charset=ISO-8859-1 He's trying to optimize the singlet O2 in the 1Sigma excited state, for which theory such as EOM-CCSD may be required. Hao-Bo Guo On Thu, Jul 11, 2013 at 7:54 PM, Cu Phung cphung::methodist.edu < owner-chemistry|,|ccl.net> wrote: > Diatomic oxygen is not a singlet state but a triplet state. That is why > it won't optimize. Change the line > 0 1 > to > 0 3 > and it should work. > > CGP > > Sent > from my iPad > > On Jul 11, 2013, at 1:04 PM, "Jiabo Li jiaboli{=}yahoo.com" < > owner-chemistry]-[ccl.net> wrote: > > O2 has a triplet ground state, not singlet. > > *From:* "Anon anon,example.none" > > *To:* "Li, Jiabo " > *Sent:* Thursday, July 11, 2013 6:54 AM > *Subject:* CCL:G: Singlet Dioxygen Optimization Failure at MP2/6-31G > > > Sent to CCL by: "Anon" [anon : example.none] > I am trying to optimize singlet dioxygen at the MP2/6-31G level of theory > but it is not working. Increasing the number of optimization steps does no > good either. After the number of steps are used up, I see that the final > length of the unoptimized molecule is about 50 Angstroms. At each > optimization step Gaussian keeps increasing the bond length, failing to > realize that the bond length is much smaller. > > Here is the input that I am using: > > # MP2/6-31G OPT > > 0 1 > O > O 1 R1 > > R1=1.2 > > Could someone add any insight to this issue? Why can't I optimize > dioxygen, which is such a simple molecule? Can a specific keyword help this > problem?**the > strange characters on the top line to the (_) sign. You can also** > E-mail to subscribers: CHEMISTRY(_)ccl.net or use: > = > > E-mail to administrators: CHEMISTRY-REQUEST(_)ccl.net or use> **> ****Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > **> > > > > ********** > > --e89a8f923e7886055904e14707fd Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
He's trying to optimize the singlet O2 in the 1Sigma e= xcited state, for which theory such as EOM-CCSD may be required.

Hao-Bo Guo


On Thu, Jul 11, 2013 at 7:54 PM, Cu Phung cphung::methodist.edu <owner-chemistry|,|ccl.net> wr= ote:
Diatomic oxygen is no= t a singlet state but a triplet state. =A0That is why it won't optimize= . =A0Change the line
=A0 0 1
to
=A0 0 3
and it should work.

CGP

Sent > from my iPad

On = Jul 11, 2013, at 1:04 PM, "Jiabo Li jiaboli{=3D}yahoo.com" <owner-chemistry]-[ccl.net> wrot= e:

O2 has a= triplet ground state, not singlet.

From:= "Anon anon,dal.ca" <owner-chemistry(_)ccl.net>
To: "Li, Jiabo " &= lt;jiaboli(_)yahoo.com&g= t;
Sent: Thursday, July = 11, 2013 6:54 AM
Subject: CCL:G: Singlet Diox= ygen Optimization Failure at MP2/6-31G


Sent to CCL by: "Anon" [anon := dal.ca]
I am trying to= optimize singlet dioxygen at the MP2/6-31G level of theory but it is not w= orking. Increasing the number of optimization steps does no good either. Af= ter the number of steps are used up, I see that the final length of the uno= ptimized molecule is about 50 Angstroms. At each optimization step Gaussian= keeps increasing the bond length, failing to realize that the bond length = is much smaller.

Here is the input that I am using:

# MP2/6-31G OPT

0 1O
O 1 R1

R1=3D1.2

Could someone add any insight to this i= ssue? Why can't I optimize dioxygen, which is such a simple molecule? C= an a specific keyword help this problem?



-=3D This is automatically added to each message by the mailing= script =3D-the strange characters on the top line to the (_) sign. = You can also
E-mail to subscribers: CHEMISTRY(_)ccl.net or use:
=A0 =A0 =A0 =3D

E-mail to administrators: CHEMISTRY-REQUEST(_)ccl.net or u= se
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message =A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.shtml
<= /u>Conferences: http://server.ccl.net/chemistry/announ= cements/conferences/
=A0 = =A0 =A0 http:= //www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemi= stry/aboutccl/instructions/




=

--e89a8f923e7886055904e14707fd-- From owner-chemistry@ccl.net Thu Jul 11 22:48:01 2013 From: "Abrash, Sam sabrash-#-richmond.edu" To: CCL Subject: CCL:G: Singlet Dioxygen Optimization Failure at MP2/6-31G Message-Id: <-48942-130711223946-31328-uF/iNo5GcWLCce+QB+dQNQ###server.ccl.net> X-Original-From: "Abrash, Sam" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_07346D93A1DE489E90AFD8C329DE97CArichmondedu_" Date: Fri, 12 Jul 2013 02:39:38 +0000 MIME-Version: 1.0 Sent to CCL by: "Abrash, Sam" [sabrash\a/richmond.edu] --_000_07346D93A1DE489E90AFD8C329DE97CArichmondedu_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Since its an open shell singlet, there will be other low lying excited stat= es of the same symmetry, so it's likely that some CAS method will be necess= ary for a proper treatment. Sent from my iPhone On Jul 11, 2013, at 10:12 PM, "Bradley Welch bwelch5[-]slu.edu" > wrote: Singlet Oxygen does in fact exist as an excited state in the oxygen diatomi= c molecule. I think the O2 singlet needs to a more powerful method besides = MP2 for an excited state calculation. I ran it through Gaussian 09 with CCS= D(T)/6-311G** and it successfully completed. You might want to use a more r= obust basis set depending on what you are planning on doing, especially for= an excited state. On Thu, Jul 11, 2013 at 6:54 PM, Cu Phung cphung::methodist.edu > wr= ote: Diatomic oxygen is not a singlet state but a triplet state. That is why it= won't optimize. Change the line 0 1 to 0 3 and it should work. CGP Sent > from my iPad On Jul 11, 2013, at 1:04 PM, "Jiabo Li jiaboli{=3D}yahoo.com" > wrote: O2 has a triplet ground state, not singlet. > From: "Anon anon,example.none" > To: "Li, Jiabo " > Sent: Thursday, July 11, 2013 6:54 AM Subject: CCL:G: Singlet Dioxygen Optimization Failure at MP2/6-31G Sent to CCL by: "Anon" [anon : example.none] I am trying to optimize singlet dioxygen at the MP2/6-31G level of theory b= ut it is not working. Increasing the number of optimization steps does no g= ood either. After the number of steps are used up, I see that the final len= gth of the unoptimized molecule is about 50 Angstroms. At each optimization= step Gaussian keeps increasing the bond length, failing to realize that th= e bond length is much smaller. Here is the input that I am using: # MP2/6-31G OPT 0 1 O O 1 R1 R1=3D1.2 Could someone add any insight to this issue? Why can't I optimize dioxygen,= which is such a simple molecule? Can a specific keyword help this problem? -=3D This is automatically added to each message by the mailing script =3D-= the strange characters on the top line to the (_) sign. You can also E-mail to subscribers: CHEMISTRY(_)ccl.net or u= se: =3D E-mail to administrators: CHEMISTRY-REQUEST(_)ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt-- Bradley Welch Saint Louis University Monsanto Hall Room 218 --_000_07346D93A1DE489E90AFD8C329DE97CArichmondedu_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable
Since its an open shell singlet, there will be other low lying excited= states of the same symmetry, so it's likely that some CAS method will be n= ecessary for a proper treatment.

Sent from my iPhone

On Jul 11, 2013, at 10:12 PM, "Bradley Welch bwelch5[-]slu.edu" <owner-chemistry],[ccl.net> wrote:

Singlet Oxygen does in fact exist as an excited state in t= he oxygen diatomic molecule. I think the O2 singlet needs to a more powerfu= l method besides MP2 for an excited state calculation. I ran it through Gau= ssian 09 with CCSD(T)/6-311G** and it successfully completed. You might want to use a more robust basis set d= epending on what you are planning on doing, especially for an excited state= . 


On Thu, Jul 11, 2013 at 6:54 PM, Cu Phung cphung= ::methodist.edu <owner-chemistry|,|ccl.net> wrote:
Diatomic oxygen is not a singlet state but a triplet state.  That= is why it won't optimize.  Change the line
  0 1
to
  0 3
and it should work.

CGP

Sent > from my iPad

On Jul 11, 2013, at 1:04 PM, "Jiabo Li jiaboli{=3D}yahoo.com" <owner-chemistry]-[ccl.net> w= rote:

O2 has a triplet ground state, not singlet.

From: &= quot;Anon anon,dal.ca" <owner-chemistry(_)ccl.net>
To: "Li, Jiabo " &= lt;jiaboli(_)yahoo.com&g= t;
Sent: Thursday, July 11, 201= 3 6:54 AM
Subject: CCL:G: Singlet Diox= ygen Optimization Failure at MP2/6-31G


Sent to CCL by: "Anon" [sp= : xxx.ca]
I am trying to optimize singlet dioxygen at the MP2/6-31G level of theory b= ut it is not working. Increasing the number of optimization steps does no g= ood either. After the number of steps are used up, I see that the final len= gth of the unoptimized molecule is about 50 Angstroms. At each optimization step Gaussian keeps increasing= the bond length, failing to realize that the bond length is much smaller.<= br>
Here is the input that I am using:

# MP2/6-31G OPT

0 1
O
O 1 R1

R1=3D1.2

Could someone add any insight to this issue? Why can't I optimize dioxygen,= which is such a simple molecule? Can a specific keyword help this problem?=



-=3D This is automatically added to each message by the m= ailing script =3D-the strange characters on the top line to the (_) = sign. You can also
E-mail to subscribers: CHEMISTRY(_)ccl.net or use:
      =3D

E-mail to administrators: CHEMISTRY-REQUEST(_)ccl.net or use
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message=
     
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

      http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/







--
Bradley Welch
Saint Louis University
Monsanto Hall Room 218
--_000_07346D93A1DE489E90AFD8C329DE97CArichmondedu_-- From owner-chemistry@ccl.net Thu Jul 11 23:22:00 2013 From: "Luc LeBlanc LC280974**DAL.CA" To: CCL Subject: CCL:G: IRC : Bulirsch-Stoer Method is not Converging, L123 - PreDWI Error! Message-Id: <-48943-130711225417-7362-7XQA3kyJJ6E/9caoklREpQ:-:server.ccl.net> X-Original-From: Luc LeBlanc Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Thu, 11 Jul 2013 23:50:56 -0300 MIME-Version: 1.0 Sent to CCL by: Luc LeBlanc [LC280974|,|DAL.CA] Hello, I receive the same error even when omitting the Test code and including NoSym in the route section. Thank you, Luc M. LeBlanc lc280974,+,dal.ca Quoting "kalyan onekalyan-*-yahoo.com" : > Jut omit input parameter Test code and also put nosym . > let me inform > Best regards > kalyan kumar dhar > > > > > >> ________________________________ >> From: Luc M LeBlanc lc280974%a%dal.ca >> To: "Dhar, Kalyan kumar " >> Sent: Thursday, July 11, 2013 3:20 PM >> Subject: CCL:G: IRC : Bulirsch-Stoer Method is not Converging, L123 >> - PreDWI Error! >> >> >> >> Sent to CCL by: "Luc M LeBlanc" [lc280974~!~dal.ca] >> Hello, >> >> I have recently been trying to do IRC calculations on a few >> transition states, but many of the calculations end in error in the >> following way... >> >> The route section of my input is : >> >> #N RB3LYP/6-31G(d) >> IRC=(CalcFC,MaxPoints=500,MaxCycles=500,ReCorrect=Never,StepSize=10,Tight) >> Int=Ultrafine Test >> >> The output file gives me the following error : >> >> IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC >> Pt  1 Step number  1 out of a maximum of 500 >> WARNING: Bulirsch-Stoer Method is not Converging >> PreDWI is cutting StpSiz in half! >> WARNING: Bulirsch-Stoer Method is not Converging >> PreDWI is cutting StpSiz in half! >> WARNING: Bulirsch-Stoer Method is not Converging >> PreDWI is cutting StpSiz in half! >> WARNING: Bulirsch-Stoer Method is not Converging >> PreDWI is cutting StpSiz in half! >> WARNING: Bulirsch-Stoer Method is not Converging >> PreDWI is cutting StpSiz in half! >> L123 - PreDWI Error! >> Error termination via Lnk1e in /usr/local/gaussian/g09/l123.exe at >> Wed Jul  10 18:43:04 2013. >> >> I have tried to vary the step size and the convergence criteria, >> but nothing seems to work. I have also looked on the web for any >> clues on how to solve this problem, but had no luck. >> >> If anyone is able to help, that would be very much appreciated. >> >> Thank you in advance, >> >> Luc M. LeBlanc >> lc280974||dal.ca>> the strange characters on the top line to the +*+ sign. You can also>> >> E-mail to subscribers: CHEMISTRY+*+ccl.net or use: >>      >> >> >> >> >> >> >>