From owner-chemistry@ccl.net Mon Sep 12 08:43:00 2011 From: "Yu Chang Chang yu-chang.chang _ univie.ac.at" To: CCL Subject: CCL:G: LANL2TZ(f) basis set for Fe Message-Id: <-45426-110912063527-5890-tlvfyTwp/KULOfHT0EValw^server.ccl.net> X-Original-From: "Yu Chang Chang" Date: Mon, 12 Sep 2011 06:35:24 -0400 Sent to CCL by: "Yu Chang Chang" [yu-chang.chang[]univie.ac.at] Dear CCLers, Recently, I wish to download the LANL2TZ(f) basis set for Fe, but there is an error message shown in another window (From EMSL basis set exchange website, in Gaussian94 Version): java.rmi.RemoteException: An unexpected exception occured600 javax.net.ssl.SSLHandshakeException: sun.security.validator.ValidatorException: Certificate chaining error; nested exception is: com.sourceforge.knecs.dsm.dsi.StatusException: 600 javax.net.ssl.SSLHandshakeException: sun.security.validator.ValidatorException: Certificate chaining error The original paper also refer to EMSL website. 'J. Chem. Theory Comput., 2008, 4 (7), 1029' Could anyone who has this basis set for Fe out there please send it to me? Or, give me a suggestion on how to obtain it? Much appreciated!!! Yu-Chang Chang Department of Chemistry University of Vienna Email: yu-chang.chang~!~univie.ac.at From owner-chemistry@ccl.net Mon Sep 12 10:45:00 2011 From: "Kaamini Raithatha raithatha.kaamini..gmail.com" To: CCL Subject: CCL: Ligand Protein docking Message-Id: <-45427-110912100733-12985-GOXA3ISrB5qHh56l2IqFAg . server.ccl.net> X-Original-From: "Kaamini Raithatha" Date: Mon, 12 Sep 2011 10:07:31 -0400 Sent to CCL by: "Kaamini Raithatha" [raithatha.kaamini ~~ gmail.com] Can Any1 tell me about the Ligand-Protein docking using Autodock4.1 its bit difficult to use..aor any other software From owner-chemistry@ccl.net Mon Sep 12 15:18:01 2011 From: "Symon Gathiaka sgathiaka*o*gmail.com" To: CCL Subject: CCL: Ligand Protein docking Message-Id: <-45428-110912120929-3843-K2SIUHMYfUainovWkMegDg()server.ccl.net> X-Original-From: Symon Gathiaka Content-Type: multipart/alternative; boundary=000e0cdf0f0afd658804acc0bf6a Date: Mon, 12 Sep 2011 11:09:21 -0500 MIME-Version: 1.0 Sent to CCL by: Symon Gathiaka [sgathiaka]-[gmail.com] --000e0cdf0f0afd658804acc0bf6a Content-Type: text/plain; charset=ISO-8859-1 May is ask what specific question you have on using autodock4? Assuming you've read how the software works and whatnot (from their website) - you may consider being a little bit more specific. I have been using it for quite sometime and its not soooo sifficult once you use it for a couple of times. On Mon, Sep 12, 2011 at 9:07 AM, Kaamini Raithatha raithatha.kaamini.. gmail.com wrote: > > Sent to CCL by: "Kaamini Raithatha" [raithatha.kaamini ~~ gmail.com] > Can Any1 tell me about the Ligand-Protein docking using Autodock4.1 its bit > difficult to use..aor any other software> > > -- ** *As is a tale, so is life: not how long it is, but how good it is, is what matters.* ** ** ** ** --000e0cdf0f0afd658804acc0bf6a Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable May is ask what specific question you have on using autodock4? Assuming you= 've read how the software works and whatnot (from their website) - you = may consider being a little bit more specific. I have been using it for qui= te sometime and its not soooo sifficult once you use it for a couple of tim= es.

On Mon, Sep 12, 2011 at 9:07 AM, Kaamini Raithat= ha raithatha.kaamini..gmail.com <owner-chemistry ~ ccl= .net> wrote:

Sent to CCL by: "Kaamin= i =A0Raithatha" [raithatha.kaamini ~~ gmail.com]
Can Any1 tell me about the Ligand-Protein docking using Autodock4.1 its bit=
difficult to use..aor any other software



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--000e0cdf0f0afd658804acc0bf6a-- From owner-chemistry@ccl.net Mon Sep 12 15:53:00 2011 From: "=?ISO-8859-1?Q?Jo=E3o_Henriques?= joao.henriques.32353**gmail.com" To: CCL Subject: CCL:G: LANL2TZ(f) basis set for Fe Message-Id: <-45429-110912111012-12389-9HCU1e1MCR8M9R9kX4ZUTQ%x%server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Jo=E3o_Henriques?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 12 Sep 2011 16:10:03 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Jo=E3o_Henriques?= [joao.henriques.32353(!)gmail.com] Dear Yu-Chang Chang, I honestly don't have the time to look at your problem with all due attention, but I suggest you reading the basis set directly in the input. # B3LYP/Gen Pseudo=Read "bla bla bla" Then, at the end of the input paste the basis set text from EMSL. **** Fe 0 S 1 1.00 6.4220000 1.0000000 S 1 1.00 1.8260000 1.0000000 S 1 1.00 0.7135000 1.0000000 S 1 1.00 0.1021000 1.0000000 S 1 1.00 0.0363000 1.0000000 P 1 1.00 19.4800000 1.0000000 P 1 1.00 2.3890000 1.0000000 P 1 1.00 0.7795000 1.0000000 P 1 1.00 0.0740000 1.0000000 P 1 1.00 0.0220000 1.0000000 D 3 1.00 37.0800000 0.0329000 10.1000000 0.1787418 3.2200000 0.4487657 D 1 1.00 0.9628000 1.0000000 D 1 1.00 0.2262000 1.0000000 F 1 1.00 2.4620000 1.0000000 **** FE 0 FE-ECP 2 10 d potential 3 1 392.6149787 -10.0000000 2 71.1756979 -63.2667518 2 17.7320281 -10.9613338 s-d potential 5 0 126.0571895 3.0000000 1 138.1264251 18.1729137 2 54.2098858 339.1231164 2 9.2837966 317.1068012 2 8.6289082 -207.3421649 p-d potential 5 0 83.1759490 5.0000000 1 106.0559938 5.9535930 2 42.8284937 294.2665527 2 8.7701805 154.4244635 2 8.0397818 -95.3164249 This should work like a charm. Regards, On Mon, Sep 12, 2011 at 11:35 AM, Yu Chang Chang yu-chang.chang _ univie.ac.at wrote: > > Sent to CCL by: "Yu Chang Chang" [yu-chang.chang[]univie.ac.at] > Dear CCLers, > > Recently, I wish to download the LANL2TZ(f) basis set for Fe, > but there is an error message shown in another window > (From EMSL basis set exchange website, in Gaussian94 Version): > > java.rmi.RemoteException: An unexpected exception occured600 > javax.net.ssl.SSLHandshakeException: > sun.security.validator.ValidatorException: > Certificate chaining error; nested exception is: > com.sourceforge.knecs.dsm.dsi.StatusException: 600 > javax.net.ssl.SSLHandshakeException: > sun.security.validator.ValidatorException: > Certificate chaining error > > The original paper also refer to EMSL website. > 'J. Chem. Theory Comput., 2008, 4 (7), 1029' > > Could anyone who has this basis set for Fe out there please send it to me? > Or, give me a suggestion on how to obtain it? > > Much appreciated!!! > > Yu-Chang Chang > Department of Chemistry > University of Vienna > Email: yu-chang.chang[*]univie.ac.at>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > > -- Joćo Henriques From owner-chemistry@ccl.net Mon Sep 12 16:28:00 2011 From: "=?ISO-8859-1?Q?Jo=E3o_Henriques?= jmhenriques .. fc.ul.pt" To: CCL Subject: CCL:G: LANL2TZ(f) basis set for Fe Message-Id: <-45430-110912111221-13541-9OxfxIzzpvxHVpILVH8Q0g.:.server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Jo=E3o_Henriques?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 12 Sep 2011 16:12:14 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Jo=E3o_Henriques?= [jmhenriques(~)fc.ul.pt] Dear Yu-Chang Chang, I honestly don't have the time to look at your problem with all due attention, but I suggest you reading the basis set directly in the input. # B3LYP/Gen Pseudo=Read "bla bla bla" Then, at the end of the input paste the basis set text from EMSL. **** Fe 0 S 1 1.00 6.4220000 1.0000000 S 1 1.00 1.8260000 1.0000000 S 1 1.00 0.7135000 1.0000000 S 1 1.00 0.1021000 1.0000000 S 1 1.00 0.0363000 1.0000000 P 1 1.00 19.4800000 1.0000000 P 1 1.00 2.3890000 1.0000000 P 1 1.00 0.7795000 1.0000000 P 1 1.00 0.0740000 1.0000000 P 1 1.00 0.0220000 1.0000000 D 3 1.00 37.0800000 0.0329000 10.1000000 0.1787418 3.2200000 0.4487657 D 1 1.00 0.9628000 1.0000000 D 1 1.00 0.2262000 1.0000000 F 1 1.00 2.4620000 1.0000000 **** FE 0 FE-ECP 2 10 d potential 3 1 392.6149787 -10.0000000 2 71.1756979 -63.2667518 2 17.7320281 -10.9613338 s-d potential 5 0 126.0571895 3.0000000 1 138.1264251 18.1729137 2 54.2098858 339.1231164 2 9.2837966 317.1068012 2 8.6289082 -207.3421649 p-d potential 5 0 83.1759490 5.0000000 1 106.0559938 5.9535930 2 42.8284937 294.2665527 2 8.7701805 154.4244635 2 8.0397818 -95.3164249 This should work like a charm. Regards, On Mon, Sep 12, 2011 at 11:35 AM, Yu Chang Chang yu-chang.chang _ univie.ac.at wrote: > > Sent to CCL by: "Yu Chang Chang" [yu-chang.chang[]univie.ac.at] > Dear CCLers, > > Recently, I wish to download the LANL2TZ(f) basis set for Fe, > but there is an error message shown in another window > (From EMSL basis set exchange website, in Gaussian94 Version): > > java.rmi.RemoteException: An unexpected exception occured600 > javax.net.ssl.SSLHandshakeException: > sun.security.validator.ValidatorException: > Certificate chaining error; nested exception is: > com.sourceforge.knecs.dsm.dsi.StatusException: 600 > javax.net.ssl.SSLHandshakeException: > sun.security.validator.ValidatorException: > Certificate chaining error > > The original paper also refer to EMSL website. > 'J. Chem. Theory Comput., 2008, 4 (7), 1029' > > Could anyone who has this basis set for Fe out there please send it to me? > Or, give me a suggestion on how to obtain it? > > Much appreciated!!! > > Yu-Chang Chang > Department of Chemistry > University of Vienna > Email: yu-chang.chang[*]univie.ac.at>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > > -- Joćo Henriques, MSc in Biochemistry Faculty of Science of the University of Lisbon Department of Chemistry and Biochemistry C8 Building, Room 8.5.47 Campo Grande, 1749-016 Lisbon, Portugal E-mail: joao.henriques.32353 ~~ gmail.com / jmhenriques ~~ fc.ul.pt http://intheochem.fc.ul.pt/members/joaoh.html From owner-chemistry@ccl.net Mon Sep 12 17:03:00 2011 From: "Pezhman Zarabadip-Poor pzarabadip*o*gmail.com" To: CCL Subject: CCL:G: LANL2TZ(f) basis set for Fe Message-Id: <-45431-110912141041-11789-lPUcNGyI31taDpz109UldA:+:server.ccl.net> X-Original-From: "Pezhman Zarabadip-Poor" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 12 Sep 2011 22:40:17 +0430 MIME-Version: 1.0 Sent to CCL by: "Pezhman Zarabadip-Poor" [pzarabadip]|[gmail.com] Hey Yu-Chang, It occurs sometimes that the java script of website is not working properly. You can try it later! There is also another reason which it raises from the bad working of java in your system. BUT in my opinion and according to my experience it is just because of EMSL website. Pezhman Zarabadi-Poor -----Original Message----- > From: owner-chemistry+pzarabadip==gmail.com|ccl.net [mailto:owner-chemistry+pzarabadip==gmail.com|ccl.net] On Behalf Of Yu Chang Chang yu-chang.chang _ univie.ac.at Sent: Monday, September 12, 2011 3:05 PM To: Zarabadi-Poor, Pezhman Subject: CCL:G: LANL2TZ(f) basis set for Fe Sent to CCL by: "Yu Chang Chang" [yu-chang.chang[]univie.ac.at] Dear CCLers, Recently, I wish to download the LANL2TZ(f) basis set for Fe, but there is an error message shown in another window (From EMSL basis set exchange website, in Gaussian94 Version): java.rmi.RemoteException: An unexpected exception occured600 javax.net.ssl.SSLHandshakeException: sun.security.validator.ValidatorException: Certificate chaining error; nested exception is: com.sourceforge.knecs.dsm.dsi.StatusException: 600 javax.net.ssl.SSLHandshakeException: sun.security.validator.ValidatorException: Certificate chaining error The original paper also refer to EMSL website. 'J. Chem. Theory Comput., 2008, 4 (7), 1029' Could anyone who has this basis set for Fe out there please send it to me? Or, give me a suggestion on how to obtain it? Much appreciated!!! Yu-Chang Chang Department of Chemistry University of Vienna Email: yu-chang.chang[*]univie.ac.athttp://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 Mon Sep 12 17:38:01 2011 From: "Bradley Welch bwelch5 .. slu.edu" To: CCL Subject: CCL:G: LANL2TZ(f) basis set for Fe Message-Id: <-45432-110912105911-4965-IugUI3rUP5BMFx/ti+kD9A]![server.ccl.net> X-Original-From: Bradley Welch Content-Type: multipart/alternative; boundary=bcaec5299f5f96c3dd04acbfc35e Date: Mon, 12 Sep 2011 09:58:46 -0500 MIME-Version: 1.0 Sent to CCL by: Bradley Welch [bwelch5/a\slu.edu] --bcaec5299f5f96c3dd04acbfc35e Content-Type: text/plain; charset=ISO-8859-1 Did you use the gen psuedo=read command so Gaussian could read the user defined basis set? On Mon, Sep 12, 2011 at 5:35 AM, Yu Chang Chang yu-chang.chang _ univie.ac.at wrote: > > Sent to CCL by: "Yu Chang Chang" [yu-chang.chang[]univie.ac.at] > Dear CCLers, > > Recently, I wish to download the LANL2TZ(f) basis set for Fe, > but there is an error message shown in another window > (From EMSL basis set exchange website, in Gaussian94 Version): > > java.rmi.RemoteException: An unexpected exception occured600 > javax.net.ssl.SSLHandshakeException: > sun.security.validator.ValidatorException: > Certificate chaining error; nested exception is: > com.sourceforge.knecs.dsm.dsi.StatusException: 600 > javax.net.ssl.SSLHandshakeException: > sun.security.validator.ValidatorException: > Certificate chaining error > > The original paper also refer to EMSL website. > 'J. Chem. Theory Comput., 2008, 4 (7), 1029' > > Could anyone who has this basis set for Fe out there please send it to me? > Or, give me a suggestion on how to obtain it? > > Much appreciated!!! > > Yu-Chang Chang > Department of Chemistry > University of Vienna > Email: yu-chang.chang[*]univie.ac.at> > > --bcaec5299f5f96c3dd04acbfc35e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Did you use the gen psuedo=3Dread command so Gaussian could read the user d= efined basis set?=A0

On Mon, Sep 12, 2011= at 5:35 AM, Yu Chang Chang yu-chang.chang _ univie.ac.at <owner-chemistry|*|ccl.net> wrote:

Sent to CCL by: "Yu Chang Chang" [yu-chang.chang[]univie.ac.at]
Dear CCLers,

Recently, I wish to download the LANL2TZ(f) basis set for Fe,
but there is an error message shown in another window
(From EMSL basis set exchange website, in Gaussian94 Version):

java.rmi.RemoteException: An unexpected exception occured600
javax.net.ssl.SSLHandshakeException:
sun.security.validator.ValidatorException:
Certificate chaining error; nested exception is:
com.sourceforge.knecs.dsm.dsi.StatusException: 600
javax.net.ssl.SSLHandshakeException:
sun.security.validator.ValidatorException:
Certificate chaining error

The original paper also refer to EMSL website.
'J. Chem. Theory Comput., 2008, 4 (7), 1029'

Could anyone who has this basis set for Fe out there please send it to me?<= br> Or, give me a suggestion on how to obtain it?

Much appreciated!!!

Yu-Chang Chang
Department of Chemistry
University of Vienna
Email: yu-chang.chang[*]u= nivie.ac.at



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--bcaec5299f5f96c3dd04acbfc35e-- From owner-chemistry@ccl.net Mon Sep 12 19:26:00 2011 From: "DeJong, Wibe A Wibe.DeJong_._pnnl.gov" To: CCL Subject: CCL:G: LANL2TZ(f) basis set for Fe Message-Id: <-45433-110912191201-2497-CrBb7T2Hj1q2gv+hhBcqgg]^[server.ccl.net> X-Original-From: "DeJong, Wibe A" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_EC1BA8FE1D2F8A48802158E031C1901101031B631AD5EMAIL05pnlg_" Date: Mon, 12 Sep 2011 16:11:34 -0700 MIME-Version: 1.0 Sent to CCL by: "DeJong, Wibe A" [Wibe.DeJong]![pnnl.gov] --_000_EC1BA8FE1D2F8A48802158E031C1901101031B631AD5EMAIL05pnlg_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Here it is. There are some cyber security related issues on EMSL's BSE for = certain recently added basis sets. People are working to fix this, hopefull= y very soon. In the mean time, I can get you the data through the back door= . **** Fe 0 S 1 1.00 6.4220000 S 1 1.00 1.8260000 S 1 1.00 0.7135000 S 1 1.00 0.1021000 S 1 1.00 0.0363000 P 1 1.00 19.4800000 P 1 1.00 2.3890000 P 1 1.00 0.7795000 P 1 1.00 0.0740000 P 1 1.00 0.0220000 D 1 1.00 37.0800000 D 1 1.00 10.1000000 D 1 1.00 3.2200000 D 1 1.00 0.9628000 D 1 1.00 0.2262000 F 1 1.00 2.4620000 **** FE 0 FE-ECP 2 10 d potential 3 1 392.6149787 -10.0000000 2 71.1756979 -63.2667518 2 17.7320281 -10.9613338 s-d potential 5 0 126.0571895 3.0000000 1 138.1264251 18.1729137 2 54.2098858 339.1231164 2 9.2837966 317.1068012 2 8.6289082 -207.3421649 p-d potential 5 0 83.1759490 5.0000000 1 106.0559938 5.9535930 2 42.8284937 294.2665527 2 8.7701805 154.4244635 2 8.0397818 -95.3164249 > From: owner-chemistry+bert.dejong=3D=3Dpnl.gov*|*ccl.net [mailto:owner-chemis= try+bert.dejong=3D=3Dpnl.gov*|*ccl.net] On Behalf Of Bradley Welch bwelch5 ..= slu.edu Sent: Monday, September 12, 2011 7:59 AM To: DeJong, Wibe A Subject: CCL:G: LANL2TZ(f) basis set for Fe Did you use the gen psuedo=3Dread command so Gaussian could read the user d= efined basis set? On Mon, Sep 12, 2011 at 5:35 AM, Yu Chang Chang yu-chang.chang _ univie.ac.= at > wrote: Sent to CCL by: "Yu Chang Chang" [yu-chang.chang[]univie.ac.at] Dear CCLers, Recently, I wish to download the LANL2TZ(f) basis set for Fe, but there is an error message shown in another window (From EMSL basis set exchange website, in Gaussian94 Version): java.rmi.RemoteException: An unexpected exception occured600 javax.net.ssl.SSLHandshakeException: sun.security.validator.ValidatorException: Certificate chaining error; nested exception is: com.sourceforge.knecs.dsm.dsi.StatusException: 600 javax.net.ssl.SSLHandshakeException: sun.security.validator.ValidatorException: Certificate chaining error The original paper also refer to EMSL website. 'J. Chem. Theory Comput., 2008, 4 (7), 1029' Could anyone who has this basis set for Fe out there please send it to me? Or, give me a suggestion on how to obtain it? Much appreciated!!! Yu-Chang Chang Department of Chemistry University of Vienna Email: yu-chang.chang[*]univie.ac.at -=3D This is automatically added to each message by the mailing script =3D-=
or= use:E-mail to administrators: CHEMISTRY-REQUEST^^ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtml

Here it is= . There are some cyber security related issues on EMSL’s BSE for cert= ain recently added basis sets. People are working to fix this, hopefully ve= ry soon. In the mean time, I can get you the data through the back door.

 

<= p class=3DMsoNormal style=3D'margin-left:7.5pt'> 

 

****

Fe     0

S   1   1.00<= o:p>

    &nb= sp; 6.4220000          &n= bsp;           

S   1   1.00

     = 1.8260000          

S   1   1.00

     = 0.7135000           = ;       

S   1   1.00

      0.1021000  &nbs= p;           <= /span>

S   1   1.00<= /o:p>

      0= .0363000            =

P   1  = ; 1.00

   &n= bsp; 19.4800000          =

P   1   1.0= 0

    &= nbsp; 2.3890000          =   

P  = 1   1.00

 &= nbsp;    0.7795000       =      

P   1   1.00

      0.0740000    =              &n= bsp;    

P   1   1.00

      0.0220000    &nb= sp;         

<= p class=3DMsoNormal style=3D'margin-left:7.5pt'>D   1   1.00

     37.0800000 &n= bsp;           

D   1   1.= 00

    = 10.1000000          &nbs= p;           <= /span>

D   1   1.00<= /o:p>

      3= .2200000           &= nbsp; 

D   = 1   1.00

 &n= bsp;    0.9628000       &= nbsp;     

D   1   1.00

      0.2262000   &= nbsp;         

F   1   1.00

      2.= 4620000     

****

 = ;

 

FE     0

=

FE-ECP     2  &nbs= p;  10

d potential

  3

=

1    392.6149787   = ;         -10.0000000  &n= bsp;    

2     71.1756979      =       -63.2667518     &nb= sp; 

2  &nb= sp;  17.7320281         &= nbsp;  -10.9613338       

s-d potential

  5

0    126.0571895     &nb= sp;        3.0000000   &n= bsp;   

1&n= bsp;   138.1264251        = ;     18.1729137      &nb= sp;

= 2   &nb= sp; 54.2098858          &= nbsp; 339.1231164       

2      9.2837966=             317.1068= 012       

2      8.6289082  &n= bsp;        -207.3421649  &nbs= p;    

p-d potential

  5

0     83.1= 759490           &nb= sp;  5.0000000       

1    106.0559938 &n= bsp;            5.95= 35930       

2     42.8284937   = ;         294.2665527  &n= bsp;    

2      8.7701805     &= nbsp;      154.4244635    &nbs= p;  

2 &nbs= p;    8.0397818       &nb= sp;    -95.3164249  

 

 

From: owner-chem= istry+bert.dejong=3D=3Dpnl.gov*|*ccl.net [mailto:owner-chemistry+bert.dejong= =3D=3Dpnl.gov*|*ccl.net] On Behalf Of Bradley Welch bwelch5 .. slu.edu=
Sent: Monday, September 12, 2011 7:59 AM
To: DeJong, W= ibe A
Subject: CCL:G: LANL2TZ(f) basis set for Fe

 

Did you use the gen psuedo=3Dread command so= Gaussian could read the user defined basis set? 

<= p class=3DMsoNormal>On Mon, Sep 12, 2011 at 5:35 AM, Yu Chang Chang yu-chan= g.chang _ univie.ac.at <owner-chemistry^^ccl.net> wrote:=


Sent= to CCL by: "Yu Chang Chang" [yu-chang.chang[]univie.ac.at]
Dear CCLers,

Rec= ently, I wish to download the LANL2TZ(f) basis set for Fe,
but there is = an error message shown in another window
(From EMSL basis set exchange w= ebsite, in Gaussian94 Version):

java.rmi.RemoteException: An unexpec= ted exception occured600
javax.net.ssl.SSLHandshakeException:
sun.sec= urity.validator.ValidatorException:
Certificate chaining error; nested e= xception is:
com.sourceforge.knecs.dsm.dsi.StatusException: 600
javax= .net.ssl.SSLHandshakeException:
sun.security.validator.ValidatorExceptio= n:
Certificate chaining error

The original paper also refer to EM= SL website.
'J. Chem. Theory Comput., 2008, 4 (7), 1029'

Could an= yone who has this basis set for Fe out there please send it to me?
Or, g= ive me a suggestion on how to obtain it?

Much appreciated!!!

= Yu-Chang Chang
Department of Chemistry
University of Vienna
Email:= yu-chang.chang[*]univie.= ac.at



-=3D This is automatically added to each message b= y the mailing script =3D-<br


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= --_000_EC1BA8FE1D2F8A48802158E031C1901101031B631AD5EMAIL05pnlg_-- From owner-chemistry@ccl.net Mon Sep 12 23:40:01 2011 From: "Dr Mi agri_chemist]*[yahoo.com" To: CCL Subject: CCL: change of Dipole moments b/w grd & Exc states in Charged molecules Message-Id: <-45434-110912233928-28829-JOAsb+USbxQmmUG90R3M/A[]server.ccl.net> X-Original-From: "Dr Mi" Date: Mon, 12 Sep 2011 23:39:25 -0400 Sent to CCL by: "Dr Mi" [agri_chemist]|[yahoo.com] Dear CCL colleagues, I am working with some charged molecules(halide ions complexes). I have calculated the First hyperpolarizability of these by Finite Field method which has negative value of its diagonal component. Then I have calculated the change in the dipole moments b/w ground and crucial excited states by the same FF method which supposed to be negative but it came out positive. According to the several previous discussions on this platform, charged molecules do not have well define dipole moments (perhaps directions too) to calculate and it depends upon the origin of coordinates. 1a) Does in my case the delta meu and its direction have reliability? 1b) Does the inconsistency in direction of delta meu is due to charge? Dr.Mi