From owner-chemistry@ccl.net Mon Dec 19 11:50:00 2011 From: "Lu s Silva luist311\a/hotmail.com" To: CCL Subject: CCL:G: ANO-RCC in Gaussian 03 Message-Id: <-46056-111219114903-13457-uFr9CYZH50mgZFKcIqgvlg**server.ccl.net> X-Original-From: "Lu s Silva" Date: Mon, 19 Dec 2011 11:49:01 -0500 Sent to CCL by: "Lu s Silva" [luist311,+,hotmail.com] Hi, There is some way to use the ANO-RCC basis set in Gaussian 03? From owner-chemistry@ccl.net Mon Dec 19 12:24:00 2011 From: "zijun yu zjyu/a\lamar.colostate.edu" To: CCL Subject: CCL: question about CASSCF Message-Id: <-46057-111217141253-2276-2NbaQmdzjXHCm+8GjNpz2w(~)server.ccl.net> X-Original-From: "zijun yu" Date: Sat, 17 Dec 2011 14:12:52 -0500 Sent to CCL by: "zijun yu" [zjyu^lamar.colostate.edu] Dear All, I have a problem about CASSCF calculation. Hopefully, you can help me. Now I am doing a CASSCF calculation to search the conical intersection between S1 and S2. Input file is as below. #p opt=(conical,loose,maxcycle=100) CASSCF(8,6,nroot=3)/sto-3g scf=(maxcycle=2000) pop=full gfinput nosymm structure from S2opt1, search (S2/S1)CI 0 1 N 0.74459300 1.39737400 0.18893500 C 1.21381900 0.16961500 -0.24862400 N 2.49997300 0.16804900 -0.50027800 C 2.90145400 1.50122800 -0.19592400 C 1.84797300 2.26591800 0.21823200 H -0.21596300 1.62805800 0.44187000 H 0.55221000 -0.68344400 -0.35929800 H 1.77343400 3.29781300 0.52244600 N 4.29880600 1.92635600 -0.43778100 O 4.60227100 2.98566100 0.48032400 O 5.16573300 0.84203800 -0.10942900 After 100 cycles, the result cannot converge and give me four "yes". Item Value Threshold Converged? Maximum Force 0.008193 0.002500 NO RMS Force 0.001840 0.001667 NO Maximum Displacement 0.030038 0.010000 NO RMS Displacement 0.009446 0.006667 NO Predicted change in Energy=-1.142142D-04 But I check the output file and find that the engergy gap between S1 and S2 is very small as below. ( 1) EIGENVALUE -422.8067168975 ( 2) EIGENVALUE -422.7893322404 ( 3) EIGENVALUE -422.7847619144 That means it is possible to exit the conical intersection between S1 and S2. So I restart the "OPT=conical" calculation, but it still does not converge and give me four "yes". Do you have any idea to solve this problem? Or maybe there is no conical intersection? Any suggestion, I will appreciate. From owner-chemistry@ccl.net Mon Dec 19 13:22:00 2011 From: "dipankar roy theodip=-=gmail.com" To: CCL Subject: CCL:G: ANO-RCC in Gaussian 03 Message-Id: <-46058-111219131949-9610-ehlMfjciNOBb+8gEUhHMDA%a%server.ccl.net> X-Original-From: dipankar roy Content-Type: multipart/alternative; boundary=f46d04170199ab96f404b475fdd8 Date: Mon, 19 Dec 2011 13:19:26 -0500 MIME-Version: 1.0 Sent to CCL by: dipankar roy [theodip:_:gmail.com] --f46d04170199ab96f404b475fdd8 Content-Type: text/plain; charset=ISO-8859-1 Hi, You can get ANO-RCC in Gaussian 03 format from EMSL basis set exchange portal (https://bse.pnl.gov/bse/portal). You need to use GEN keyword with gaussian03. Best, Dipankar Roy ----------------------------------- Dr. Dipankar Roy Research Associate Hunter College (CUNY) 695 Park Avenue New York, USA NY-10065 ----------------------------------- On Mon, Dec 19, 2011 at 11:49 AM, Lu s Silva luist311a/hotmail.com < owner-chemistry]*[ccl.net> wrote: > > Sent to CCL by: "Lu s Silva" [luist311,+,hotmail.com] > Hi, > > There is some way to use the ANO-RCC basis set in Gaussian 03?> > > -- --f46d04170199ab96f404b475fdd8 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,

You can get ANO-RCC in Gaussian 03 format from EMSL = basis set exchange portal (https= ://bse.pnl.gov/bse/portal).
You need to use GEN keyword with = gaussian03.

Best,
Dipankar Roy

-= ----------------------------------
Dr. Dipankar Roy
Research = Associate
Hunter College (CUNY)
695 Park Avenue
New York, USA
NY-10065
---------------------------= --------

On Mon, Dec 19, 2011 at 11:49 = AM, Lu s Silva luist311a/hotmail.com <owner-chemist= ry]*[ccl.net> wrote:

Sent to CCL by: "Lu =A0s =A0Silva" [luist311,+,hotmail.com]
Hi,

There is some way to use the ANO-RCC basis set in Gaussian 03?



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--f46d04170199ab96f404b475fdd8-- From owner-chemistry@ccl.net Mon Dec 19 14:12:00 2011 From: "Ljiljana stojanovicmljiljana|-|gmail.com" To: CCL Subject: CCL:G: ANO-RCC in Gaussian 03 Message-Id: <-46059-111219133045-21540-YOGCPwcHsS9A2zCWaCs99w~!~server.ccl.net> X-Original-From: Ljiljana Content-Type: multipart/alternative; boundary=f46d04388e37814d1b04b4762519 Date: Mon, 19 Dec 2011 19:30:14 +0100 MIME-Version: 1.0 Sent to CCL by: Ljiljana [stojanovicmljiljana---gmail.com] --f46d04388e37814d1b04b4762519 Content-Type: text/plain; charset=ISO-8859-1 Yes, you can get ANO-RCC basis se from EMSL cite: https://bse.pnl.gov/bse/ You can select element and choose Gaussian 94 format. You can use GEN keyword in Gaussian to use basis set which isn't built in. Hope this helps, Ljiljana On Mon, Dec 19, 2011 at 5:49 PM, Lu s Silva luist311a/hotmail.com < owner-chemistry-.-ccl.net> wrote: > > Sent to CCL by: "Lu s Silva" [luist311,+,hotmail.com] > Hi, > > There is some way to use the ANO-RCC basis set in Gaussian 03?> > > --f46d04388e37814d1b04b4762519 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Yes, you can get ANO-RCC basis se from EMSL cite:

https://bse.pnl.gov/bse/<= /div>

You can select element and choose Gaussian 94 form= at. You can use GEN keyword in Gaussian to use basis set which isn't bu= ilt in.

Hope this helps,
Ljiljana

On Mon, Dec 19, 2011 at 5:49 PM, Lu s Silva luist311a/hotmail.com <owner-chemistry-.-ccl.net> wro= te:

Sent to CCL by: "Lu =A0s =A0Silva" [luist311,+,hotmail.com]
Hi,

There is some way to use the ANO-RCC basis set in Gaussian 03?



-=3D This is automatically added to each message by the mailing script =3D-=
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--f46d04388e37814d1b04b4762519-- From owner-chemistry@ccl.net Mon Dec 19 14:46:00 2011 From: "Mehdi Esrafili m_esrafili[#]yahoo.com" To: CCL Subject: CCL:G: ANO-RCC in Gaussian 03 Message-Id: <-46060-111219142352-3567-FePb7F7dQfjC0zgODhJWkw..server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="-1727326819-126825635-1324322624=:62902" Date: Mon, 19 Dec 2011 11:23:44 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili:yahoo.com] ---1727326819-126825635-1324322624=:62902 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi;=0AYou can get this basis set from EMSL basis set exchange library (http= s://bse.pnl.gov/bse/portal).=0ASincerely=0AMehdi=0A=0A=A0=0A=A0=0A---------= ---------------------------------------------------------------------------= ------------------------------------------=A0=A0=0A`The man who makes no mi= stakes does not usually make anything.'=0A=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Edward J= ohn Phelps (1822-1900)=0A--------------------------------------------------= ---------------------------------------------------------------------------= - =0AMehdi D. Esrafili, Ph.D.=0AAssistant Professor of Physical Chemistry= =A0=0ACurrent address:=A0Department of Chemistry, =0AFaculty of Basic Scien= ces,University of=0AMargheh, Iran. =0AE-mail 1:m_esrafili~~yahoo.com=0AE-mai= l 2: esrafili~~maragheh.ac.ir=0A--------------------------------------------= ---------------------------------------------------------------------------= ------- =0A=0A=0A________________________________=0A From: Lu s Silva luist= 311a/hotmail.com =0ATo: "Esrafili, Mehdi D -id#3za= -" =0ASent: Monday, December 19, 2011 8:19 PM=0ASubj= ect: CCL:G: ANO-RCC in Gaussian 03=0A =0A=0ASent to CCL by: "Lu=A0 s=A0 Sil= va" [luist311,+,hotmail.com]=0AHi,=0A=0AThere is some way to use the ANO-RC= C basis set in Gaussian 03?=0A=0A=0A=0A-=3D This is automatically added to = each message by the mailing script =3D-=0ATo recover the email address of t= he author of the message, please change=0Athe strange characters on the top= line to the ~~ sign. You can also=0Alook up the X-Original-From: line in th= e mail header.=0A=0A=0A=A0 = =A0 =A0=0A=0AE-mail to admi= nistrators: CHEMISTRY-REQUEST~~ccl.net or use=0A=A0 =A0 =A0 http://www.ccl.n= et/cgi-bin/ccl/send_ccl_message=0A=0A=0A=A0 =A0 =A0 ==0A=0ABefore posting, check wai= t time at: http://www.ccl.net=0A=0A=0AConferen= ces: http://server.ccl.net/chemistry/announcements/conferences/=0A=0ASearch= Messages: http://www.ccl.net/chemistry/searchccl/index.shtml=0A=0AIf your = mail bounces from CCL with 5.7.1 error, check:=0A=A0 =A0 =A0 http://www.ccl= .net/spammers.txt=0A=0ARTFI: http://www.ccl.net/chemistry/aboutccl/instruct= ions/ ---1727326819-126825635-1324322624=:62902 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hi;=
You can get this basis set from EMSL basis set exchange li= brary (https://bse.pnl.gov/bse/portal).
Sincerely
Mehdi
 
 
--= ---------------------------------------------------------------------------= -------------------------------------------------  
<= div>`The = man who makes no mistakes does not usually make anything.'
          &nb= sp;            =            Edward John Ph= elps (1822-1900)
--------------------------------------------------= ---------------------------------------------------------------------------= -
Mehdi D. Esrafili, Ph.D.
Assistant Professor of Physical Chem= istry 
Current address: Department of Chemistry,
Faculty of Basic Sciences,University of
Margheh, Iran.
= E-mail 1: m_esrafili~~yahoo.com
E-mail 2: esrafi= li~~maragheh.ac.ir
----------------------------------------------------------------------= --------------------------------------------------------

From:<= /b> Lu s Silva luist311a/hotmail.com <owner-chemistry~~ccl.net>
To: "Esrafili, Mehdi D " <m_esrafili~~yahoo.co= m>
Sent: Monday, D= ecember 19, 2011 8:19 PM
Subject:= CCL:G: ANO-RCC in Gaussian 03
=0A
Sent to CC= L by: "Lu  s  Silva" [luist311,+,hotmail.com]
Hi,

There= is some way to use the ANO-RCC basis set in Gaussian 03?



-= =3D This is automatically added to each message by the mailing script =3D-<= br= l= ook up the X-Original-From: line in the mail header.

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---1727326819-126825635-1324322624=:62902-- From owner-chemistry@ccl.net Mon Dec 19 17:05:00 2011 From: "mat mtassell**gmail.com" To: CCL Subject: CCL:G: ANO-RCC in Gaussian 03 Message-Id: <-46061-111219165405-8314-T2gvKlgiVSKjKQnhaD9ssA()server.ccl.net> X-Original-From: mat Content-Type: multipart/alternative; boundary=000e0cd1fc1ac0d68804b478fce2 Date: Mon, 19 Dec 2011 21:53:56 +0000 MIME-Version: 1.0 Sent to CCL by: mat [mtassell-$-gmail.com] --000e0cd1fc1ac0d68804b478fce2 Content-Type: text/plain; charset=ISO-8859-1 Hi, probably want to use the Douglas-Kroll-Hess Hamiltonian as well (int=dkh) as i think the ANO basis sets have core functions that require it. Matt On Mon, Dec 19, 2011 at 4:49 PM, Lu s Silva luist311a/hotmail.com < owner-chemistry|-|ccl.net> wrote: > > Sent to CCL by: "Lu s Silva" [luist311,+,hotmail.com] > Hi, > > There is some way to use the ANO-RCC basis set in Gaussian 03?> > > --000e0cd1fc1ac0d68804b478fce2 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi, probably want to use the Douglas-Kroll-Hess Hamiltonian as well (int=3D= dkh) as i think the ANO basis sets have core functions that require it.
=
Matt

On Mon, Dec 19, 2011 at 4:49 PM,= Lu s Silva luist311a/hotmail.com <owner-chemistry|-|= ccl.net> wrote:

Sent to CCL by: "Lu =A0s =A0Silva" [luist311,+,hotmail.com]
Hi,

There is some way to use the ANO-RCC basis set in Gaussian 03?



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