From owner-chemistry@ccl.net Sun Mar 17 12:34:00 2013 From: "Sergio Manzetti sergio.manzetti__gmx.com" To: CCL Subject: CCL:G: Divergence in metal cluster runs Message-Id: <-48419-130317121155-18328-qlcZUYMqvyBN8ftngHamMw*server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary21352136353670430704" Date: Sun, 17 Mar 2013 17:11:43 +0100 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti*_*gmx.com] --========GMXBoundary21352136353670430704 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Thank you Reinaldo. It is one of the transition metals, and I use a Stuttgart-Köln pseudopotential with relativistic effects. It is at ground state. I have tried to input the termM06-L in the guassian run file, but I get a unrecognized command error. Cheers Sergio ----- Original Message ----- > From: Reinaldo Pis Diez reinaldo.pisdiez*o*gmail.com Sent: 03/16/13 09:28 PM To: Manzetti, Sergio Subject: CCL:G: Divergence in metal cluster runs Sent to CCL by: Reinaldo Pis Diez [reinaldo.pisdiez{:}gmail.com] Dear Sergio, I don't know which basis sets you're using in your calculations. You didn't mention if you're dealing with transition or main group metals. The former are much more difficult to treat due to the large amount of electronic states found in a relatively small energy range. You should give a try to the local M06-L functional and a pseudopotential like LANL08 (or LANL2TZ, they are the same basis set, differing only in some contraction schemes). I've found very good SCF convergence with the above method. Hope this helps. Regards, Reinaldo On 03/16/2013 02:45 PM, Sergio Manzetti sergio.manzetti#%#gmx.com wrote: > Dear all, running two cluster types in gaussian, it is nearly > impossible to reach convergence. Even though these are only 8 and > 5 atoms, it does not converge eitehr with BLYP, MPWPW91, PWPW91 or > B3LYP. > > Can it help in adding PBC? Are there other approaches to reach > convergence for difficult metal clusters? > > Sergiohttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary21352136353670430704 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Thank yo= u Reinaldo. It is one of the transition metals, and I use a Stuttgart-K=C3= =B6ln pseudopotential with relativistic effects. It is at ground state.

I have tried to input the term
M06-L=20

in the guassian run file, but I get a unrecognized command error.=20


Cheers=20

Sergio=20

=C2=A0

----- Original Message -----

From: Reinaldo Pis Diez reinaldo.pisdiez*o*gmail.com=

Sent: 03/16/13 09:28 PM

To: Manzetti, Sergio =

Subject: CCL:G: Divergence= in metal cluster runs

=C2=A0
Sent to CCL by: =
Reinaldo Pis Diez [reinaldo.pisdiez{:}gmail.com]=20
Dear Sergio,=20

I don't know which basis sets you're using in your calculations.=20

You didn't mention if you're dealing with transition or main group=20
metals. The former are much more difficult to treat due to the large=20
amount of electronic states found in a relatively small energy range.=20

You should give a try to the local M06-L functional and a=20
pseudopotential like LANL08 (or LANL2TZ, they are the same basis=20
set, differing only in some contraction schemes). I've found very=20
good SCF convergence with the above method.=20

Hope this helps.=20

Regards,=20

Reinaldo=20

On 03/16/2013 02:45 PM, Sergio Manzetti sergio.manzetti#%#gmx.com wrote:=20
> Dear all, running two cluster types in gaussian, it is nearly=20
> impossible to reach convergence. Even though these are only 8 and=20
> 5 atoms, it does not converge eitehr with BLYP, MPWPW91, PWPW91 or=20
> B3LYP.=20
>=20
> Can it help in adding PBC? Are there other approaches to reach=20
> convergence for difficult metal clusters?=20
>=20
> Sergio=20



-=3D This is automatically added to each message by the mailing script =3D-=
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 --========GMXBoundary21352136353670430704-- From owner-chemistry@ccl.net Sun Mar 17 13:09:00 2013 From: "Sergio Manzetti sergio.manzetti+/-gmx.com" To: CCL Subject: CCL:G: Divergence in metal cluster runs Message-Id: <-48420-130317122329-18867-6NzyMbblia4gixj58wqfRw_+_server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary213531363537401510488" Date: Sun, 17 Mar 2013 17:23:21 +0100 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti^^^gmx.com] --========GMXBoundary213531363537401510488 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Dear Reinaldo, having G03 available but not G09, makes it impossible to run M06. However these functionals named below are available, do you have a good experience with any of these, except those I mentioned for ground state calculations of transition state type II superconductors? Also, are there physical quantities/qualities to be estimated with G03 with physical relevance to behaviour during transfer of electric charges? S VWN XA VWN5 B LYP PW91 PL mPW P86 G96 PW91 PBE B95 O PBE TPSS TPSS BRx KCIS PKZB BRC wPBEh PKZB PBEh VP86 Cheers Sergio ----- Original Message ----- > From: Reinaldo Pis Diez reinaldo.pisdiez*o*gmail.com Sent: 03/16/13 09:28 PM To: Manzetti, Sergio Subject: CCL:G: Divergence in metal cluster runs Sent to CCL by: Reinaldo Pis Diez [reinaldo.pisdiez{:}gmail.com] Dear Sergio, I don't know which basis sets you're using in your calculations. You didn't mention if you're dealing with transition or main group metals. The former are much more difficult to treat due to the large amount of electronic states found in a relatively small energy range. You should give a try to the local M06-L functional and a pseudopotential like LANL08 (or LANL2TZ, they are the same basis set, differing only in some contraction schemes). I've found very good SCF convergence with the above method. Hope this helps. Regards, Reinaldo On 03/16/2013 02:45 PM, Sergio Manzetti sergio.manzetti#%#gmx.com wrote: > Dear all, running two cluster types in gaussian, it is nearly > impossible to reach convergence. Even though these are only 8 and > 5 atoms, it does not converge eitehr with BLYP, MPWPW91, PWPW91 or > B3LYP. > > Can it help in adding PBC? Are there other approaches to reach > convergence for difficult metal clusters? > > Sergiohttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary213531363537401510488 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Dear Rei= naldo, having G03 available but not G09, makes it impossible to run M06. Ho= wever these functionals named below are available, do you have a good exper= ience with any of these, except those I mentioned for ground state calculat= ions of transition state type II superconductors? Also, are there physical = quantities/qualities to be estimated with G03 with physical relevance to be= haviour during transfer of electric charges?

S   =     VWN          &nb= sp;        
XA    VWN5&nb= sp;               &n= bsp;  
B    LYP      = ;         
PW91    P= L               = ;    
mPW    P86     = ;          
G96  &nb= sp; PW91             &nbs= p; 
PBE    B95       = ;            
O &nbs= p;  PBE             =       
TPSS    TPSS  = ;               &nbs= p; 
BRx    KCIS      &nbs= p;            
PKZB =    BRC            &n= bsp;      
wPBEh    PKZB =                 = ;  
PBEh    VP86     &nbs= p;             
&nbs= p;  

Cheers

Sergio
=C2=A0

=C2=A0

= ----- Original Message -----

From: Reinaldo Pis Diez reinaldo.pisdiez*o*gmail.com

Sent: 03/16/13 09:28 PM

To: Manzetti, Sergio

Subject: CCL:G: Divergence in metal cluster run= s

=C2=A0
Sent to CCL by: Reinaldo Pis Diez [re=
inaldo.pisdiez{:}gmail.com]=20
Dear Sergio,=20

I don't know which basis sets you're using in your calculations.=20

You didn't mention if you're dealing with transition or main group=20
metals. The former are much more difficult to treat due to the large=20
amount of electronic states found in a relatively small energy range.=20

You should give a try to the local M06-L functional and a=20
pseudopotential like LANL08 (or LANL2TZ, they are the same basis=20
set, differing only in some contraction schemes). I've found very=20
good SCF convergence with the above method.=20

Hope this helps.=20

Regards,=20

Reinaldo=20

On 03/16/2013 02:45 PM, Sergio Manzetti sergio.manzetti#%#gmx.com wrote:=20
> Dear all, running two cluster types in gaussian, it is nearly=20
> impossible to reach convergence. Even though these are only 8 and=20
> 5 atoms, it does not converge eitehr with BLYP, MPWPW91, PWPW91 or=20
> B3LYP.=20
>=20
> Can it help in adding PBC? Are there other approaches to reach=20
> convergence for difficult metal clusters?=20
>=20
> Sergio=20



-=3D This is automatically added to each message by the mailing script =3D-=
=20=20=20=20=20=20=20=20

Subscribe/Unsubscribe:=20=20=20

Job: http://www.ccl.net/jobs=20=20=20=20=20
=

=C2=A0

 --========GMXBoundary213531363537401510488-- From owner-chemistry@ccl.net Sun Mar 17 16:31:00 2013 From: "Reinaldo Pis Diez reinaldo.pisdiez^_^gmail.com" To: CCL Subject: CCL:G: Divergence in metal cluster runs Message-Id: <-48421-130317154018-587-zIuSdQWqMccC5JEmyzdy8g a server.ccl.net> X-Original-From: Reinaldo Pis Diez Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Sun, 17 Mar 2013 16:40:04 -0300 MIME-Version: 1.0 Sent to CCL by: Reinaldo Pis Diez [reinaldo.pisdiez_._gmail.com] Dear Sergio, Try pure functionals, that is, those without exact exchange. PBE or BLYP could be a good alternative to M06-L, as this is not implemented in G03, as you mentioned. Regards, Reinaldo On 03/17/2013 01:23 PM, Sergio Manzetti sergio.manzetti+/-gmx.com wrote: > Dear Reinaldo, having G03 available but not G09, makes it impossible to run M06. However these functionals named below are available, do you have a good experience with any of these, except those I mentioned for ground state calculations of transition state type II superconductors? Also, are there physical quantities/qualities to be estimated with G03 with physical relevance to behaviour during transfer of electric charges? > > S VWN > XA VWN5 > B LYP > PW91 PL > mPW P86 > G96 PW91 > PBE B95 > O PBE > TPSS TPSS > BRx KCIS > PKZB BRC > wPBEh PKZB > PBEh VP86 > > > Cheers > > Sergio > ----- Original Message ----- >> From: Reinaldo Pis Diez reinaldo.pisdiez*o*gmail.com > Sent: 03/16/13 09:28 PM > To: Manzetti, Sergio > Subject: CCL:G: Divergence in metal cluster runs > > Sent to CCL by: Reinaldo Pis Diez [reinaldo.pisdiez{:}gmail.com] Dear Sergio, I don't know which basis sets you're using in your calculations. You didn't mention if you're dealing with transition or main group metals. The former are much more difficult to treat due to the large amount of electronic states found in a relatively small energy range. You should give a try to the local M06-L functional and a pseudopotential like LANL08 (or LANL2TZ, they are the same basis set, differing only in some contraction schemes). I've found very good SCF convergence with the above method. Hope this helps. Regards, Reinaldo On 03/16/2013 02:45 PM, Sergio Manzetti sergio.manzetti#%#gmx.com wrote: > Dear all, running two cluster types in gaussian, it is nearly > impossible to reach convergence. Even though these are only 8 and > 5 atoms, it does not converge eitehr with BLYP, MPWPW91, PWPW91 or > B3LYP. > > Can it help in adding PBC? Are there other approaches to reach > convergence for diff! > icult metal clusters? > > Sergiohttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--========GMXBoundary213531363537401510488 > Content-Type: text/html; charset="utf-8" > Content-Transfer-Encoding: quoted-printable > > Dear Rei= > naldo, having G03 available but not G09, makes it impossible to run M06. Ho= > wever these functionals named below are available, do you have a good exper= > ience with any of these, except those I mentioned for ground state calculat= > ions of transition state type II superconductors? Also, are there physical = > quantities/qualities to be estimated with G03 with physical relevance to be= > haviour during transfer of electric charges?

S   = >     VWN          &nb= > sp;        
XA    VWN5&nb= > sp;               &n= > bsp;  
B    LYP      = > ;         
PW91    P= > L               = > ;    
mPW    P86     = > ;          
G96  &nb= > sp; PW91             &nbs= > p; 
PBE    B95       = > ;            
O &nbs= > p;  PBE             = >       
TPSS    TPSS  = > ;               &nbs= > p; 
BRx    KCIS      &nbs= > p;            
PKZB = >    BRC            &n= > bsp;      
wPBEh    PKZB = >                 = > ;  
PBEh    VP86     &nbs= > p;             
&nbs= > p;  

Cheers

Sergio
=C2=A0

argin:0px; padding:0px;" >=C2=A0

olid #CCC; padding-left: 5px; margin-left: 5px; margin-bottom: 0px; margin-= > top: 0px; margin-right: 0px;" type=3D"cite">

:0px;" >= > ----- Original Message -----

ng:0px;" > ">From: Reinaldo Pis Diez reinaldo.pisdiez*o*gmail.com

style=3D"margin:0px; padding:0px;" > an style=3D"font-size:12px">Sent: 03/16/13 09:28 PM

le=3D"margin:0px; padding:0px;" > style=3D"font-size:12px">To: Manzetti, Sergio

style=3D"margin:0px; padding:0px;" > an style=3D"font-size:12px">Subject: CCL:G: Divergence in metal cluster run= > s

=C2=A0
 d-wrap: break-word; font-size:11;pre">Sent to CCL by: Reinaldo Pis Diez [re=
> inaldo.pisdiez{:}gmail.com]=20
> Dear Sergio,=20
>
> I don't know which basis sets you're using in your calculations.=20
>
> You didn't mention if you're dealing with transition or main group=20
> metals. The former are much more difficult to treat due to the large=20
> amount of electronic states found in a relatively small energy range.=20
>
> You should give a try to the local M06-L functional and a=20
> pseudopotential like LANL08 (or LANL2TZ, they are the same basis=20
> set, differing only in some contraction schemes). I've found very=20
> good SCF convergence with the above method.=20
>
> Hope this helps.=20
>
> Regards,=20
>
> Reinaldo=20
>
> On 03/16/2013 02:45 PM, Sergio Manzetti sergio.manzetti#%#gmx.com wrote:=20
> > Dear all, running two cluster types in gaussian, it is nearly=20
> > impossible to reach convergence. Even though these are only 8 and=20
> > 5 atoms, it does not converge eitehr with BLYP, MPWPW91, PWPW91 or=20
> > B3LYP.=20
> >=20
> > Can it help in adding PBC? Are there other approaches to reach=20
> > convergence for difficult metal clusters?=20
> >=20
> > Sergio=20
>
>
>
> -=3D This is automatically added to each message by the mailing script =3D-=
> =20=20=20=20=20=20=20=20
>
> Subscribe/Unsubscribe:=20=20=20
>
> Job: http://www.ccl.net/jobs=20=20=20=20=20
= >

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