From owner-chemistry@ccl.net Wed Dec 17 03:33:01 2014 From: "Andras Borosy andras.borosy*givaudan.com" To: CCL Subject: CCL: Reaction Mechanism Software Message-Id: <-50829-141217033221-2139-A0iLeKsJZzubnwvWgbhxXg(a)server.ccl.net> X-Original-From: Andras Borosy Content-Type: multipart/alternative; boundary="=_alternative 002EE2D8C1257DB1_=" Date: Wed, 17 Dec 2014 09:32:12 +0100 MIME-Version: 1.0 Sent to CCL by: Andras Borosy [andras.borosy^^^givaudan.com] This is a multipart message in MIME format. --=_alternative 002EE2D8C1257DB1_= Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: base64 WW91IG1heSB0cnkgd2l0aCBSTUFQIHZpZXdlcjoNCg0KaHR0cDovL3NvdXJjZWZvcmdlLm5ldC9w cm9qZWN0cy9ybWFwdmlld2VyLw0KDQpPIGhhdmUgYSBsb29rIG9uciANCg0KQXV0b21hdGVkIFRy YW5zaXRpb24gU3RhdGUgU2VhcmNoZXMgd2l0aG91dCBFdmFsdWF0aW5nIHRoZSBIZXNzaWFuDQpT aGFhbWEgTWFsbGlrYXJqdW4gU2hhcmFkYSzigKAgUGF1bCBNLiBaaW1tZXJtYW4s4oCgIEFsZXhp cyBULiBCZWxsLCos4oCgIGFuZCANCk1hcnRpbiBIZWFkLUdvcmRvbios4oChLCANCmR4LmRvaS5v 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Frederic Content-Type: multipart/alternative; boundary="=_8d0ceff0d70b8f43e5609bf232443cdf" Date: Wed, 17 Dec 2014 10:25:48 +0100 MIME-Version: 1.0 Sent to CCL by: Guegan Frederic [frederic.guegan(-)ens-lyon.fr] --=_8d0ceff0d70b8f43e5609bf232443cdf Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Dear Mi, Oscillations around the minimum can be the sign that your choice of parameters for the optimisation are not ideal: if the maximum variation in bond length is too long for instance, you can keep on oscillating between two positions centred around your minimum. Reducing the maximum step usually do the trick for me (in Gaussian, opt=(maxstep=N) with a small N, typically 5). Cheers, Fred -- Frédéric Guégan Equipe Cristallographie et Ingénierie Moléculaire (CIM) Laboratoire des Multimatériaux et Interfaces (UMR CNRS/UCBL) - VILLEURBANNE Equipe Chimiométrie et Modélisation (CHEMOD) Institut des Sciences Analytiques de Lyon (UMR CNRS/UCBL/ENS) - VILLEURBANNE http://modelisa.univ-lyon1.fr/guegan.html Le 2014-12-16 21:05, Mi Yang agri_chemist---yahoo.com a écrit : > Sent to CCL by: "Mi Yang" [agri_chemist(_)yahoo.com] > Dear CCL colleagues, > > I am optimizing a complex (about 30 organic atoms) with 3 water molecules. BUT unfortunately > optimization goes to near convergence and starts oscillations and keep on oscillating > I have tried several possible procedures to get the job finish but all in vain. For instance, I have > stopped the job and slightly changed the geom. and run it again. Similarly, I have also optimized the > complex with B3LYP first and hv taken guess from there to perform MP2 optimization but none of > these tactics worked. > How I can get rid of these oscillations at MP2 method (while other methods do not have any such > problems)..? > > Mi[1][1][2][3][4][5][6][7][8] Links: ------ [1][2][3] http://www.ccl.net [4] http://www.ccl.net/jobs [5] http://server.ccl.net/chemistry/announcements/conferences/ [6] http://www.ccl.net/chemistry/searchccl/index.shtml [7][8] http://www.ccl.net/chemistry/aboutccl/instructions/ --=_8d0ceff0d70b8f43e5609bf232443cdf Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=UTF-8

Dear Mi,

Oscillations around the minimum can be the sign that your choice of para= meters for the optimisation are not ideal: if the maximum variation in bond= length is too long for instance, you can keep on oscillating between two p= ositions centred around your minimum. Reducing the maximum step usually do = the trick for me (in Gaussian, opt=3D(maxstep=3DN) with a small N, typicall= y 5).

Cheers,

Fred

-- 
Fr&ea= cute;déric Guégan
Equipe Cristallographie et Ingénierie Moléculaire (CIM)<= br />Laboratoire des Multimat&ea= cute;riaux et Interfaces (UMR CNRS/UCBL) - VILLEURBANNE

Equipe Chimiométrie et Mod&ea= cute;lisation (CHEMOD)
Inst= itut des Sciences Analytiques de Lyon (UMR CNRS/UCBL/ENS) - VILLEURBANNE

http://modelisa.univ-lyon1.fr/guegan= =2Ehtml

 

Le 2014-12-16 21:05, Mi Yang agri_che= mist---yahoo.com a écrit :
Sent to CCL by: "Mi  Yang" [agri_chemist(_)yahoo.com]
Dear CCL colleagues,

I am optimizing a complex (about 30 organic atoms) with 3 water molecules=
=2E BUT unfortunately=20
optimization goes to near convergence and starts oscillations and keep on o=
scillating
I have tried several possible procedures to get the job finish but all in v=
ain. For instance, I have=20
stopped the job and slightly changed the geom. and run it again. Similarly,=
 I have also optimized the=20
complex with B3LYP first and hv taken guess from there to perform MP2 optim=
ization but none of=20
these tactics worked.
How I can get rid of these oscillations at MP2 method (while other methods =
do not have any such=20
problems)..?

Mi



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--=_8d0ceff0d70b8f43e5609bf232443cdf-- From owner-chemistry@ccl.net Wed Dec 17 09:19:01 2014 From: "Close, David M. CLOSED|-|mail.etsu.edu" To: CCL Subject: CCL: MP2 Geom. optimization oscillation Message-Id: <-50831-141217091717-724-r+iDu+dTAZhaEZ17UQDbsw/a\server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 17 Dec 2014 14:17:09 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED-.-mail.etsu.edu] Mi: Since you have 3 water molecules in this work, it may be that one of the waters is rocking. You need to animate the last few cycles and check to see if one water molecule is rotating 20 or 30 degrees back and forth. I have seen this just as you describe "near convergence". If you have this problem you can put in constraints on the water molecule. The basic problem is that it doesn't take much energy to rotate a water molecule. Regards, Dave Close. -----Original Message----- > From: owner-chemistry+closed==etsu.edu=ccl.net [mailto:owner-chemistry+closed==etsu.edu=ccl.net] On Behalf Of Mi Yang agri_chemist---yahoo.com Sent: Tuesday, December 16, 2014 3:05 PM To: Close, David M. Subject: CCL: MP2 Geom. optimization oscillation Sent to CCL by: "Mi Yang" [agri_chemist(_)yahoo.com] Dear CCL colleagues, I am optimizing a complex (about 30 organic atoms) with 3 water molecules. BUT unfortunately optimization goes to near convergence and starts oscillations and keep on oscillating I have tried several possible procedures to get the job finish but all in vain. For instance, I have stopped the job and slightly changed the geom. and run it again. Similarly, I have also optimized the complex with B3LYP first and hv taken guess from there to perform MP2 optimization but none of these tactics worked. How I can get rid of these oscillations at MP2 method (while other methods do not have any such problems)..? Mihttp://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 Wed Dec 17 09:53:01 2014 From: "Laura Albrecht lauraalbrecht:-:Dal.Ca" To: CCL Subject: CCL: MP2 Geom. optimization oscillation Message-Id: <-50832-141217083000-29726-L3PI/zVeqQMR/9lvSIUJUg*|*server.ccl.net> X-Original-From: Laura Albrecht Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_BY2PR0301MB0709E6F9BDB7376A98993E25D36D0BY2PR0301MB0709_" Date: Wed, 17 Dec 2014 13:29:51 +0000 MIME-Version: 1.0 Sent to CCL by: Laura Albrecht [lauraalbrecht_-_Dal.Ca] --_000_BY2PR0301MB0709E6F9BDB7376A98993E25D36D0BY2PR0301MB0709_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 RGVhciBNaSwNCg0KSWYgY2hhbmdpbmcgdGhlIHN0ZXAgc2l6ZSBkb2VzbuKAmXQgd29yazogSSBm aW5kIHRoYXQgaW5jcmVhc2luZyB0aGUgY29udmVyZ2VuY2UgY3JpdGVyaWEgKG9wdD10aWdodCBv 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OnA+Jm5ic3A7PC9vOnA+PC9wcmU+DQo8cHJlPjxvOnA+Jm5ic3A7PC9vOnA+PC9wcmU+DQo8L2Js b2NrcXVvdGU+DQo8L2Rpdj4NCjwvYm9keT4NCjwvaHRtbD4NCg== --_000_BY2PR0301MB0709E6F9BDB7376A98993E25D36D0BY2PR0301MB0709_-- From owner-chemistry@ccl.net Wed Dec 17 14:52:00 2014 From: "John McKelvey jmmckel]*[gmail.com" To: CCL Subject: CCL: MP2 Geom. optimization oscillation Message-Id: <-50833-141217145108-12377-in8UpaX1aKOTbTmdl7tGDw~!~server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=047d7b67738489a198050a6ecbed Date: Wed, 17 Dec 2014 14:51:00 -0500 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel]^[gmail.com] --047d7b67738489a198050a6ecbed Content-Type: text/plain; charset=UTF-8 Also, I have found that NOVARAC can help in such cases. John On Wed, Dec 17, 2014 at 9:17 AM, Close, David M. CLOSED|-|mail.etsu.edu < owner-chemistry-*-ccl.net> wrote: > > > Sent to CCL by: "Close, David M." [CLOSED-.-mail.etsu.edu] > Mi: > Since you have 3 water molecules in this work, it may be that one of the > waters is rocking. You need to animate the last few cycles and check to > see if one water molecule is rotating 20 or 30 degrees back and forth. I > have seen this just as you describe "near convergence". If you have this > problem you can put in constraints on the water molecule. The basic > problem is that it doesn't take much energy to rotate a water molecule. > Regards, Dave Close. > > -----Original Message----- > > From: owner-chemistry+closed==etsu.edu#,#ccl.net [mailto: > owner-chemistry+closed==etsu.edu#,#ccl.net] On Behalf Of Mi Yang > agri_chemist---yahoo.com > Sent: Tuesday, December 16, 2014 3:05 PM > To: Close, David M. > Subject: CCL: MP2 Geom. optimization oscillation > > > Sent to CCL by: "Mi Yang" [agri_chemist(_)yahoo.com] Dear CCL colleagues, > > I am optimizing a complex (about 30 organic atoms) with 3 water molecules. > BUT unfortunately optimization goes to near convergence and starts > oscillations and keep on oscillating I have tried several possible > procedures to get the job finish but all in vain. For instance, I have > stopped the job and slightly changed the geom. and run it again. Similarly, > I have also optimized the complex with B3LYP first and hv taken guess from > there to perform MP2 optimization but none of these tactics worked. > How I can get rid of these oscillations at MP2 method (while other methods > do not have any such problems)..? > > Mihttp:// > www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > > -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel-*-gmail.com --047d7b67738489a198050a6ecbed Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Also, I have found that NOVARAC can help in such case= s.

John

On Wed, Dec 17, 2014 at 9:17 AM, Close, David M. CLOSED|-|mail.etsu.edu <owner-chemistry-*-ccl.= net> wrote:

Sent to CCL by: "Close, David M." [CLOSED-.-mail.etsu.edu]
Mi:
=C2=A0 Since you have 3 water molecules in this work, it may be that one of= the waters is rocking.=C2=A0 You need to animate the last few cycles and c= heck to see if one water molecule is rotating 20 or 30 degrees back and for= th.=C2=A0 I have seen this just as you describe "near convergence"= ;.=C2=A0 If you have this problem you can put in constraints on the water m= olecule.=C2=A0 The basic problem is that it doesn't take much energy to= rotate a water molecule.
=C2=A0 Regards, Dave Close.

-----Original Message-----
> From: owner-chemistry+closed=3D=3Detsu.edu#,#ccl.net [mailto:owner-chemistry+closed=3D=3Detsu.edu#,#ccl.net] On Behalf Of Mi Ya= ng agri_chemi= st---yahoo.com
Sent: Tuesday, December 16, 2014 3:05 PM
To: Close, David M.
Subject: CCL: MP2 Geom. optimization oscillation


Sent to CCL by: "Mi=C2=A0 Yang" [agri_chemist(_)yahoo.com] Dear CCL colleagues,

I am optimizing a complex (about 30 organic atoms) with 3 water molecules. = BUT unfortunately optimization goes to near convergence and starts oscillat= ions and keep on oscillating I have tried several possible procedures to ge= t the job finish but all in vain. For instance, I have stopped the job and = slightly changed the geom. and run it again. Similarly, I have also optimiz= ed the complex with B3LYP first and hv taken guess from there to perform MP= 2 optimization but none of these tactics worked.
How I can get rid of these oscillations at MP2 method (while other methods = do not have any such problems)..?

Mihttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chem= istry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt


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--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2= 160
jmmckel-*-gmail.com
--047d7b67738489a198050a6ecbed--