From owner-chemistry@ccl.net Thu Jun 29 01:05:00 2006 From: "rajesh c rajesh_chinagandham*rediffmail.com" To: CCL Subject: CCL: SCF convergence Message-Id: <-32045-060629010247-18920-+Py7MxAF1EMDx/g+3f8dnQ]=[server.ccl.net> X-Original-From: "rajesh c" Date: Thu, 29 Jun 2006 01:02:46 -0400 Sent to CCL by: "rajesh c" [rajesh_chinagandham..rediffmail.com] hi Users, greetings When I try to carry to carry out calculations on some transition metal complexes with different spin states.. I face SCF convergence problem for certain spin states. Can some one please let throw some light how i should be able to tackle this problem.. thanx in advance rajesh From owner-chemistry@ccl.net Thu Jun 29 02:15:01 2006 From: "rajesh_chinagandham=-=rediffmail.com" To: CCL Subject: CCL: G03:SCF convergence Message-Id: <-32046-060629012809-24215-5EvX2NUUqLaAoDv/Z6NmZw/a\server.ccl.net> X-Original-From: rajesh_chinagandham:-:rediffmail.com Content-Type: multipart/alternative; boundary="=_c5fb8dc0bc76b5ee0c9bc7390ac81e49" Date: 29 Jun 2006 04:26:03 -0000 MIME-Version: 1.0 Sent to CCL by: rajesh_chinagandham(~)rediffmail.com --=_c5fb8dc0bc76b5ee0c9bc7390ac81e49 Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: 7bit Dear Users,When I try to carry to carry out calculations on some transition metal complexes with different spin states.. I face SCF convergence problem for certain spin states. Can some one please let throw some light how i should be able to tackle this problem..thanx in advance rajesh --=_c5fb8dc0bc76b5ee0c9bc7390ac81e49 Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Dear Users,
When I try to carry to carry out calculations on some tran= sition metal complexes with different spin states.. I face SCF converg= ence problem for certain spin states. 
Can some one please let th= row some light how i should be able to tackle this problem..
thanx in = advance
rajesh

--=_c5fb8dc0bc76b5ee0c9bc7390ac81e49-- From owner-chemistry@ccl.net Thu Jun 29 03:32:00 2006 From: "=?iso-8859-15?q?=D6d=F6n_Farkas?= farkas#,#chem.elte.hu" To: CCL Subject: CCL:G: SCF convergence Message-Id: <-32047-060629025547-15841-CGPFO8wZmGzeJLkDWbCDdg%x%server.ccl.net> X-Original-From: =?iso-8859-15?q?=D6d=F6n_Farkas?= Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-15" Date: Thu, 29 Jun 2006 08:54:49 +0200 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-15?q?=D6d=F6n_Farkas?= [farkas(_)chem.elte.hu] Hi Rajesh, You did not specifiy the program. In Gaussian 03 you can use SCF=XQC, which means if SCF does not converge on the regular way it will try quadratic convergence, which is more costly but has better convergence. Good luck! Ödön On Thursday 29 June 2006 07:27, rajesh c rajesh_chinagandham*rediffmail.com wrote: > Sent to CCL by: "rajesh c" [rajesh_chinagandham..rediffmail.com] > hi Users, > greetings > When I try to carry to carry out calculations on some transition metal > complexes with different spin states.. I face SCF convergence problem for > certain spin states. Can some one please let throw some light how i should > be able to tackle this problem.. thanx in advance > rajesh-- Odon Farkas Associate Professor Laboratory of Chemical Informatics Institute of Chemistry Eötvös Loránd University, Budapest 1/A Pázmány Péter sétány H-1117 Budapest, Hungary From owner-chemistry@ccl.net Thu Jun 29 07:53:00 2006 From: "rajesh_chinagandham..rediffmail.com" To: CCL Subject: CCL:G: Re :CCL:G: SCF convergence Message-Id: <-32048-060629074841-23736-Kj239tQ4BfKkDbeDGxw9Pw===server.ccl.net> X-Original-From: rajesh_chinagandham]^[rediffmail.com Content-Type: multipart/alternative; boundary="=_8e1139a34091c6fdf4c6cc71a72a1674" Date: 29 Jun 2006 11:46:27 -0000 MIME-Version: 1.0 Sent to CCL by: rajesh_chinagandham||rediffmail.com --=_8e1139a34091c6fdf4c6cc71a72a1674 Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: 7bit hi..1)thanx odon. Sry.. I use G03. I exactly did the same thing (used the keyword scf=qc) and certainly things were better. but i was not sure if it is ok to compare the results if some calculations(for some spin states) r done with QC and some with the default method. please make a comment on this too..thanx,rajesh \"CCL Subscribers\" wroteSent to CCL by: =?iso-8859-15?q?=D6d=F6n_Farkas?= [farkas(_)chem.elte.hu]Hi Rajesh,You did not specifiy the program. In Gaussian 03 you can use SCF=XQC, which means if SCF does not converge on the regular way it will try quadratic convergence, which is more costly but has better convergence.Good luck!ÖdönOn Thursday 29 June 2006 07:27, rajesh c rajesh_chinagandham*rediffmail.com wrote:> Sent to CCL by: \"rajesh c\" [rajesh_chinagandham..rediffmail.com]> hi Users,> greetings> When I try to carry to carry out calculations on some transition metal> complexes with different spin states.. I face SCF convergence problem for> certain spin states. Can some one please let throw some light how i should> be able to tackle this problem.. thanx in advance> rajesh-- Odon FarkasAssociate ProfessorLaboratory of Chemical InformaticsInstitute of ChemistryEötvös Loránd University, Budapest1/A Pázmány Péter sétányH-1117 Budapest, Hungaryhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlSearch Messages: http://www.ccl.net/htdig (login: c cl, Password: search)http://www.ccl.net/spammers.txt--=_8e1139a34091c6fdf4c6cc71a72a1674 Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable hi..
1)thanx odon. Sry.. I use G03.
I exactly did the same thing= (used the keyword scf=3Dqc) and certainly things were better. but i was no= t sure if it is ok to compare the results if some calculations(for some spi= n states) r done with QC and some with the default method.
= please make a comment on this too..
thanx,
rajesh 

"CCL Subscribers" wrote
Sent to CCL by: =3D?iso-8859-15?q?=3DD6d=3DF= 6n_Farkas?=3D [farkas(_)chem.elte.hu]
Hi Rajesh,

You did no= t specifiy the program. In Gaussian 03 you can use SCF=3DXQC, which
m= eans if SCF does not converge on the regular way it will try quadratic
convergence, which is more costly but has better convergence.

= Good luck!

=D6d=F6n

On Thursday 29 June 2006 07:27, r= ajesh c rajesh_chinagandham*rediffmail.com
wrote:
> Sent to C= CL by: "rajesh c" [rajesh_chinagandham..rediffmail.com]
> hi Users,=
> greetings
> When I try to carry to carry out calculation= s on some transition metal
> complexes with different spin states..= I face SCF convergence problem for
> certain spin states. Can some= one please let throw some light how i should
> be able to tackle t= his problem.. thanx in advance
> rajesh--
Odon Farkas
As= sociate Professor
Laboratory of Chemical Informatics
Institute of= Chemistry
E=F6tv=F6s Lor=E1nd University, Budapest
1/A P=E1zm=E1= ny P=E9ter s=E9t=E1ny
H-1117 Budapest, Hungary



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--=_8e1139a34091c6fdf4c6cc71a72a1674-- From owner-chemistry@ccl.net Thu Jun 29 11:03:00 2006 From: "rajesh c rajesh_chinagandham_._rediffmail.com" To: CCL Subject: CCL: G03: geom=connectivity Message-Id: <-32049-060629103029-32693-+rc/yWU3uw3hOZ/q5Aqd9Q__server.ccl.net> X-Original-From: "rajesh c" Date: Thu, 29 Jun 2006 10:30:28 -0400 Sent to CCL by: "rajesh c" [rajesh_chinagandham**rediffmail.com] Dear users... greetings. what is the significanace of "geom=connectivity" .. OK it writes the connectivity between atoms.. but how is this important in the calculations..? and expecially if symmerty unrestrained calculation is being done (i mean when the keyword "nosymm" is used) thanx in advance.. rajesh From owner-chemistry@ccl.net Thu Jun 29 12:08:00 2006 From: "J.Aires de Sousa jas.:.fct.unl.pt" To: CCL Subject: CCL: Reading EXTERNAL parameters in MOPAC7 Message-Id: <-32050-060629120520-20593-DxZFqckD49YXgw/EqB91gQ+/-server.ccl.net> X-Original-From: "J.Aires de Sousa" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 29 Jun 2006 16:11:57 +0100 MIME-Version: 1.0 Sent to CCL by: "J.Aires de Sousa" [jas(0)fct.unl.pt] We're getting problems reading parameters for new elements into Mopac7 (Linux) with the EXTERNAL keyword. It doesn't work. For example, after including the parameters for Se in a file and specifying this file with the EXTERNAL keyword, a message is still produced DATA ARE NOT AVAILABLE FOR ELEMENT NO. 34 SOME ELEMENTS HAVE BEEN SPECIFIED FOR WHICH NO PARAMETERS ARE AVAILABLE. CALCULATION STOPPED. I've found some old messages in CCL mentioning the same problem but could not find an answer. Could anyone help? -- Dr. Joao Aires de Sousa Departamento de Quimica, Faculdade de Ciencias e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica, Portugal Email: jas___at___fct.unl.pt