From owner-chemistry@ccl.net Sat Jun 16 12:20:00 2012
From: "hope rs ryu dawnofnewhope/./yahoo.com.br" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL:G: gaussian 03w does not accept more than 1GB of memory in the calculatio
Message-Id: <-47085-120615175745-10772-y85jtW8BuKrpqiQ2NGqXtg _ server.ccl.net>
X-Original-From: "hope rs ryu" <dawnofnewhope:-:yahoo.com.br>
Date: Fri, 15 Jun 2012 17:57:44 -0400


Sent to CCL by: "hope rs ryu" [dawnofnewhope . yahoo.com.br]
hi

I have tried to do calculations in Gaussian 03 version C.01 (on windows) with greater than 1GB memory, but the calculation always gives error message 2070, and there is no error message in the output.
I've tried on different machines i5 and i7 with windows XP and seven, but the error message continues.


From owner-chemistry@ccl.net Sat Jun 16 13:25:00 2012
From: "Stephen P George spgeorge-#-ucsd.edu" <owner-chemistry%server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian ECP
Message-Id: <-47086-120616125143-27628-BSd8U1Mt5/y4jspX7c3bew%server.ccl.net>
X-Original-From: "Stephen  P George" <spgeorge]|[ucsd.edu>
Date: Sat, 16 Jun 2012 12:51:42 -0400


Sent to CCL by: "Stephen  P George" [spgeorge a ucsd.edu]
Dear CCL members,

I am trying to run a calculation on G03 with a Co metal center.  I am using the SDD ECP but I wanted to add an f-polarization function to the ECP. However the syntax is giving me some trouble.  I was hoping a member might make suggestions as to how to implement this.  The inputs I have tried are shown below:

%chk=PBE0SDD
%NProcShared=8
# gen pbe1pbe pseudo=read

Molecule Name

Atom Description

C 0
6-31G**
****
H 0
6-31G**
****
N 0
6-31G**
****
Si 0
6-31G**
****
Co 0
SDD
F 1 1.00
 0.1019000000D+01 0.1000000000D+01
****

Co 0
SDD




and


%chk=PBE0SDD
%NProcShared=8
# gen pbe1pbe pseudo=read

Molecule Name

Atom Description

C 0
6-31G**
****
H 0
6-31G**
****
N 0
6-31G**
****
Si 0
6-31G**
****
Co 0
SDD
****

Co 0
SDD
F 1 1.00
 0.1019000000D+01 0.1000000000D+01


The first input file just seems to crash while the second gives me an error that stating there are no F atoms.

Any help would be appreciated.

Thanks,
Stephen George


From owner-chemistry@ccl.net Sat Jun 16 14:14:01 2012
From: "Kristin Gleason gleasonkristin__gmail.com" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL: Resonance Raman
Message-Id: <-47087-120616025731-7314-0G/PWoo7ywEU8O9hfW+t9A() server.ccl.net>
X-Original-From: Kristin Gleason <gleasonkristin(0)gmail.com>
Content-Type: multipart/alternative; boundary=e89a8f642d82ff8d2004c291716a
Date: Sat, 16 Jun 2012 12:27:25 +0530
MIME-Version: 1.0


Sent to CCL by: Kristin Gleason [gleasonkristin++gmail.com]
--e89a8f642d82ff8d2004c291716a
Content-Type: text/plain; charset=ISO-8859-1

Hi ,
Can anybody tell how pre-resonance Raman and resonance Raman is different
> from computational point of view? Also for fluorescence molecule can
pre-resonance Raman will give satisfacory result?
Thanks.

--e89a8f642d82ff8d2004c291716a
Content-Type: text/html; charset=ISO-8859-1

<div>Hi ,</div><div>Can anybody tell how pre-resonance Raman and 
resonance Raman is different from computational point of view? Also for 
fluorescence molecule can pre-resonance Raman will give satisfacory 
result? </div><div>
Thanks.</div>

--e89a8f642d82ff8d2004c291716a--