From owner-chemistry@ccl.net Mon Dec  6 03:21:00 2010
From: "Hari P Lamichhane hlamichhane1]*[student.gsu.edu" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL:G: gar2ped problem
Message-Id: <-43283-101206030551-14680-o/3LJNpzR+8/BpbyMYDK7A-,-server.ccl.net>
X-Original-From: "Hari P Lamichhane" <hlamichhane1::student.gsu.edu>
Date: Mon, 6 Dec 2010 03:05:50 -0500


Sent to CCL by: "Hari P Lamichhane" [hlamichhane1:student.gsu.edu]
Hi all,

The existing gar2ped program in the CCL website has some problems. 'make' does not generate gar2ped.exe file instead it generate gar2ped.x file. 'pullarc' reads the archieve file from Gaussian output file but gar2ped (or gar2ped.x) does not work properly.

Does anyone have a correct version of gar2ped to calculate PED?

Sincerely,

Hari


From owner-chemistry@ccl.net Mon Dec  6 03:56:00 2010
From: "Shirin Seifert shirin.seifert=-=gmail.com" <owner-chemistry:+:server.ccl.net>
To: CCL
Subject: CCL: CASSCF Problem
Message-Id: <-43284-101206032018-12851-zwxlylMK3b9sGGL1b1pDJA:+:server.ccl.net>
X-Original-From: Shirin Seifert <shirin.seifert^^^gmail.com>
Content-Type: multipart/alternative; boundary=0016e6dbe6d58dc3340496b98ea8
Date: Mon, 6 Dec 2010 11:50:11 +0330
MIME-Version: 1.0


Sent to CCL by: Shirin Seifert [shirin.seifert{}gmail.com]
--0016e6dbe6d58dc3340496b98ea8
Content-Type: text/plain; charset=ISO-8859-1

Dear CCLs,

I am doing a casscf calculation at 6-31g(d) level. as following:

%nprocshared=4
 Will use up to    4 processors via shared memory.
 %chk=E:\Project\casscf1.chk
 ----------------------------------------------------------------
 #p casscf(3,4,uno)/6-31g(d) nosymm guess=read geom=connectivity
 ----------------------------------------------------------------
 1 2
molecule specification

I get the following error

initial guess read from the checkpoint file:  E:\Project\casscf1.chk
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00
deg.
 Initial guess natural orbitals from previous density.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S=
0.5000
 Leave Link  401 at Sat May 08 21:19:52 2010, MaxMem=   33554432 cpu:
2.0
 (Enter C:\G09W\l405.exe)

Out-of-memory error in routine OMatEl (IEnd=      33553462 MxCore=
33553432)
 Use %mem=33MW to provide the minimum amount of memory required to complete
this step.
 Error termination via Lnk1e in C:\G09W\l405.exe at Sat May 08 21:19:52
2010.
 Job cpu time:  0 days  0 hours  0 minutes  3.0 seconds.
 File lengths (MBytes):  RWF=     10 Int=      0 D2E=      0 Chk=      3
Scr=      1

I changed the %mem=33MW several times trying %mem=100MW to %mem=150MW

but I got a similar error. The primary SP job at uhf/6-31g(d) to check
orbitals was successful.

Please note that with 3-21g(d) basis I do not get this error; however; the
results are not very accurate.

Thanks beforehand for your suggestions.

Regards,
SS

--0016e6dbe6d58dc3340496b98ea8
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Dear CCLs,<br><br>I am doing a casscf calculation at 6-31g(d) level. as fol=
lowing:<br><br>%nprocshared=3D4<br>=A0Will use up to=A0=A0=A0 4 processors =
via shared memory.<br>=A0%chk=3DE:\Project\casscf1.chk<br>=A0--------------=
--------------------------------------------------<br>
=A0#p casscf(3,4,uno)/6-31g(d) nosymm guess=3Dread geom=3Dconnectivity<br>=
=A0----------------------------------------------------------------<br>=A01=
 2<br>molecule specification<br><br>I get the following error<br><br>initia=
l guess read from the checkpoint file:=A0 E:\Project\casscf1.chk<br>
=A0B after Tr=3D=A0=A0=A0=A0 0.000000=A0=A0=A0 0.000000=A0=A0=A0 0.000000<b=
r>=A0=A0=A0=A0=A0=A0=A0=A0 Rot=3D=A0=A0=A0 1.000000=A0=A0=A0 0.000000=A0=A0=
=A0 0.000000=A0=A0=A0 0.000000 Ang=3D=A0=A0 0.00 deg.<br>=A0Initial guess n=
atural orbitals from previous density.<br>=A0Initial guess &lt;Sx&gt;=3D 0.=
0000 &lt;Sy&gt;=3D 0.0000 &lt;Sz&gt;=3D 0.5000 &lt;S**2&gt;=3D 0.7500 S=3D =
0.5000<br>
=A0Leave Link=A0 401 at Sat May 08 21:19:52 2010, MaxMem=3D=A0=A0 33554432 =
cpu:=A0=A0=A0=A0=A0=A0 2.0<br>=A0(Enter C:\G09W\l405.exe)<br><br>Out-of-mem=
ory error in routine OMatEl (IEnd=3D=A0=A0=A0=A0=A0 33553462 MxCore=3D=A0=
=A0=A0=A0=A0 33553432)<br>=A0Use %mem=3D33MW to provide the minimum amount =
of memory required to complete this step.<br>
=A0Error termination via Lnk1e in C:\G09W\l405.exe at Sat May 08 21:19:52 2=
010.<br>=A0Job cpu time:=A0 0 days=A0 0 hours=A0 0 minutes=A0 3.0 seconds.<=
br>=A0File lengths (MBytes):=A0 RWF=3D=A0=A0=A0=A0 10 Int=3D=A0=A0=A0=A0=A0=
 0 D2E=3D=A0=A0=A0=A0=A0 0 Chk=3D=A0=A0=A0=A0=A0 3 Scr=3D=A0=A0=A0=A0=A0 1<=
br>
<br>I changed the %mem=3D33MW several times trying %mem=3D100MW to %mem=3D1=
50MW<br><br>but I got a similar error. The primary SP job at uhf/6-31g(d) t=
o check orbitals was successful.<br><br>Please note that with 3-21g(d) basi=
s I do not get this error; however; the results are not very accurate.<br>
<br>Thanks beforehand for your suggestions.<br><br>Regards,<br>SS<br><br>

--0016e6dbe6d58dc3340496b98ea8--


From owner-chemistry@ccl.net Mon Dec  6 11:10:00 2010
From: "John McKelvey jmmckel() gmail.com" <owner-chemistry^-^server.ccl.net>
To: CCL
Subject: CCL: Making GOTOBLAS under Win2K
Message-Id: <-43285-101206110655-24556-nBkAMdlhYIDR4+1e5eSIDQ^-^server.ccl.net>
X-Original-From: John McKelvey <jmmckel]^[gmail.com>
Content-Type: text/plain; charset=ISO-8859-1
Date: Mon, 6 Dec 2010 11:06:48 -0500
MIME-Version: 1.0


Sent to CCL by: John McKelvey [jmmckel^^gmail.com]
CClers,

Could I discuss off-line with someone who has built GOTOBLAS about
"where the stumps in the water are"?  For me it dies building level-2
blas.  Am using Win2k with gfortran installed.

Many thanks!

John

-- 
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel{=}gmail.com


From owner-chemistry@ccl.net Mon Dec  6 12:13:00 2010
From: "Roy Jensen JensenRH _ MacEwan.ca" <owner-chemistry^-^server.ccl.net>
To: CCL
Subject: CCL:G: problem with aug-cc-pVxZ-PP basis sets for iodine...
Message-Id: <-43286-101206120955-26453-d98M/p0pquyq0WUkaSNeeA^-^server.ccl.net>
X-Original-From: Roy Jensen <JensenRH%x%MacEwan.ca>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=ISO-8859-1
Date: Mon, 06 Dec 2010 10:10:05 -0700
MIME-Version: 1.0


Sent to CCL by: Roy Jensen [JensenRH_._MacEwan.ca]
In Gaussian 03, it is apparently not possible to use ECP basis sets
using the GEN keyword. I thus need to find an all-electron basis set
for iodine. I was surprised to discover that several basis sets very
poorly predict the I2 bond length, with an experimental bond length of
270 pm.

(Basis sets from the EMSL Basis Set Exchange Library)
aug-cc-pVDZ-PP: r = 3.3428 �
aug-cc-pVTZ-PP: FAILS WITH AN INTERESTING ERROR (see below)

The input file is
***********************
#P UB3PW91/GEN opt

Optimized geometry of I2 at the UB3PW91/<various> level of theory.

0 1
I
I 1 R1

R1=2.7

<basis set from EMSL>
************************


ERROR in aug-cc-pVTZ-PP: note the net bond length from the two
calculations. The first adds to about 2.7 � -- very nice -- but the
second calculation, which puts the origin at the center of mass,
*incorrectly calculates the bond lengths!!*
**************************
 (Enter /global/scratch/software/gaussian/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         53           0        0.000000    0.000000    0.919904
      2         53           0        0.000000    0.000000    1.780096
 ---------------------------------------------------------------------
 Stoichiometry    I2
 Framework group  D*H[C*(I.I)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:
---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         53           0        0.000000    0.000000    0.430096
      2         53           0        0.000000    0.000000   -0.430096
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     10.7645060 10.7645060
 Leave Link  202 at Sun Dec  5 10:09:11 2010, MaxMem=   33554432 cpu:
0.0
**************************

Anyone have any idea why the aug-cc-pVxZ-PP basis sets do so poorly? 

The 6-311G** basis set, also from EMSL, returns an accurate bond
length of 2.706 �.

Thanks,
 Dr. Roy Jensen
(==========)-----------------------------------------�
 Chemistry, Grant MacEwan University
 Room 5-172J, 10700-104 Avenue
 Edmonton, AB    T5J 4S2
 780.633.3915


From owner-chemistry@ccl.net Mon Dec  6 12:47:00 2010
From: "Roy Jensen JensenRH..MacEwan.ca" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL:G: problem with aug-cc-pVxZ-PP basis sets for iodine...
Message-Id: <-43287-101206122740-6915-22G/Rq5f0xbq5PJ/13cigw#,#server.ccl.net>
X-Original-From: Roy Jensen <JensenRH .. MacEwan.ca>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=ISO-8859-1
Date: Mon, 06 Dec 2010 10:27:51 -0700
MIME-Version: 1.0


Sent to CCL by: Roy Jensen [JensenRH\a/MacEwan.ca]
Small error on my part...I incorrectly read the input orientation as
-0.92 and 1.78 � (totaling 2.70 �). In fact, the conversion to
standard orientation is correct -- but the bond length is actually
converging to 0.86 � -- a tad small for I2!

**************************
 (Enter /global/scratch/software/gaussian/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         53           0        0.000000    0.000000    0.919904
      2         53           0        0.000000    0.000000    1.780096
 ---------------------------------------------------------------------
 Stoichiometry    I2
 Framework group  D*H[C*(I.I)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:
---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         53           0        0.000000    0.000000    0.430096
      2         53           0        0.000000    0.000000   -0.430096
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     10.7645060 10.7645060
 Leave Link  202 at Sun Dec  5 10:09:11 2010, MaxMem=   33554432 cpu:
0.0
**************************


Thanks,
 Dr. Roy Jensen
(==========)-----------------------------------------�
 Chemistry, Grant MacEwan University
 Room 5-172J, 10700-104 Avenue
 Edmonton, AB    T5J 4S2
 780.633.3915


From owner-chemistry@ccl.net Mon Dec  6 13:34:01 2010
From: "Grant Hill jghill(0)wsu.edu" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL:G: problem with aug-cc-pVxZ-PP basis sets for iodine...
Message-Id: <-43288-101206131843-18872-M3wTSdQeb4nERTqA4i74Pg{}server.ccl.net>
X-Original-From: Grant Hill <jghill^-^wsu.edu>
Content-Transfer-Encoding: 8bit
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Date: Mon, 6 Dec 2010 18:18:31 +0000
Mime-Version: 1.0 (Apple Message framework v1082)


Sent to CCL by: Grant Hill [jghill::wsu.edu]

On 6 Dec 2010, at 17:10, Roy Jensen JensenRH _ MacEwan.ca wrote:

> Anyone have any idea why the aug-cc-pVxZ-PP basis sets do so poorly?

Yes, they're not an all electron set and from your mail I suspect that you're not using them with an ECP (the PP part of the abbreviation is pseudo-potential). I'm surprised they do as well as you report.

I can't comprehend that Gaussian won't let you specify a general basis set / ECP combo. This functionality is surely there somewhere.

HTH,

Grant


From owner-chemistry@ccl.net Mon Dec  6 14:50:01 2010
From: "eurisco1[]pochta.ru" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL:G: problem with aug-cc-pVxZ-PP basis sets for iodine...
Message-Id: <-43289-101206141818-14633-leDWIcBBsCxz1Ipre6cvIQ]~[server.ccl.net>
X-Original-From: <eurisco1[-]pochta.ru>
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Date: Mon, 6 Dec 2010 22:17:01 +0300
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Sent to CCL by: [eurisco1(~)pochta.ru]
Dear Roy Jensen,

Now the source of errors is clear. The correct route card (for ECP) is

#P UB3PW91/GEN Pseudo=read opt
{blank line}
Title Card Required
{blank line}
0 1
I        0.000000    0.000000    0.919904
I        0.000000    0.000000    1.780096
{blank line}
I     0
S   6   1.00
      2.449790E+03           4.190000E-04
      3.598080E+02           2.240000E-03
      1.440580E+
{a lot of numbers}
D   1   1.00
      1.191000E-01           1.0000000
****
! ELEMENTS                      REFERENCES
! ---------                       ----------
! O: B. Metz and H. Stoll, private communication (KAP)
! Tl: B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, Theor. Chem. Acc. 
104, 22 (2000).
! Ga-As, In-Sb, Pb-Bi: B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 
(2000).
! Se-Kr, Te-Xe, Po-Rn: K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. 
Dolg, J. Chem. Phys., in press (2003).
! Cu, Zn, Ag, Cd, Au, Hg: D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. 
Phys. 311, 227 (2005).
! Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, 
Energy-consistent relativistic pseudopotentials and correlation consistent 
basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 
(2007).
! I: K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the 
spectroscopic and thermochemical properties of ClO, BrO, IO, and their 
anions, Journal of Physical Chemistry A 110, 13877 (2006).
! Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, 
Energy-consistent pseudopotentials and correlation consistent basis sets for 
the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
!
{blank line}
I     0
I-ECP     4     28
g-ul potential
  1
2      1.00000000             0.00000000
s-ul potential
  3
{a lot of numbers}


I hope this example will help.

Sincerely,
Ol Ga


-----Исходное сообщение----- 
> From: Roy Jensen JensenRH _ MacEwan.ca
Sent: Monday, December 06, 2010 8:10 PM
To: Ga, Ol 
Subject: CCL:G: problem with aug-cc-pVxZ-PP basis sets for iodine...


Sent to CCL by: Roy Jensen [JensenRH_._MacEwan.ca]
In Gaussian 03, it is apparently not possible to use ECP basis sets
using the GEN keyword. I thus need to find an all-electron basis set
for iodine. I was surprised to discover that several basis sets very
poorly predict the I2 bond length, with an experimental bond length of
270 pm.

(Basis sets from the EMSL Basis Set Exchange Library)
aug-cc-pVDZ-PP: r = 3.3428 Å
aug-cc-pVTZ-PP: FAILS WITH AN INTERESTING ERROR (see below)

The input file is
***********************
#P UB3PW91/GEN opt

Optimized geometry of I2 at the UB3PW91/<various> level of theory.

0 1
I
I 1 R1

R1=2.7

<basis set from EMSL>
************************


ERROR in aug-cc-pVTZ-PP: note the net bond length from the two
calculations. The first adds to about 2.7 Å -- very nice -- but the
second calculation, which puts the origin at the center of mass,
*incorrectly calculates the bond lengths!!*
**************************
(Enter /global/scratch/software/gaussian/g09/l202.exe)
                          Input orientation:
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
      1         53           0        0.000000    0.000000    0.919904
      2         53           0        0.000000    0.000000    1.780096
---------------------------------------------------------------------
Stoichiometry    I2
Framework group  D*H[C*(I.I)]
Deg. of freedom     1
Full point group                 D*H     NOp   8
Largest Abelian subgroup         D2H     NOp   8
Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:
---------------------------------------------------------------------
Center     Atomic      Atomic             Coordinates (Angstroms)
Number     Number       Type             X           Y           Z
---------------------------------------------------------------------
      1         53           0        0.000000    0.000000    0.430096
      2         53           0        0.000000    0.000000   -0.430096
---------------------------------------------------------------------
Rotational constants (GHZ):      0.0000000     10.7645060 10.7645060
Leave Link  202 at Sun Dec  5 10:09:11 2010, MaxMem=   33554432 cpu:
0.0
**************************

Anyone have any idea why the aug-cc-pVxZ-PP basis sets do so poorly?

The 6-311G** basis set, also from EMSL, returns an accurate bond
length of 2.706 Å.

Thanks,
Dr. Roy Jensen
(==========)-----------------------------------------¤
Chemistry, Grant MacEwan University
Room 5-172J, 10700-104 Avenue
Edmonton, AB    T5J 4S2
780.633.3915http://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 Dec  6 16:33:00 2010
From: "DIEGOI GOMEZ darkego21*yahoo.com" <owner-chemistry]^[server.ccl.net>
To: CCL
Subject: CCL:G: problem with aug-cc-pVxZ-PP basis sets for iodine...
Message-Id: <-43290-101206151118-17515-dQzLCgldDzoBooaMiet3ug]^[server.ccl.net>
X-Original-From: DIEGOI GOMEZ <darkego21++yahoo.com>
Content-Type: multipart/alternative; boundary="0-76625864-1291666268=:54795"
Date: Mon, 6 Dec 2010 12:11:08 -0800 (PST)
MIME-Version: 1.0


Sent to CCL by: DIEGOI GOMEZ [darkego21 : yahoo.com]
--0-76625864-1291666268=:54795
Content-Type: text/plain; charset=us-ascii

Hello!

To add the ECP to the particular atom in GAUSSIAN0X (X= 3 or 9), as addition to 
the basis set which will describe the valence electrons (first part of the  the 
aug-cc-pVXZ-PP in EMLS called by the GEN keyword) you have to add the keyword 
"Pseudo=read" and write the particular ECP (as the 'identifier word, for 
instance LanL2DZ, or explicitly in the  appropriated format as the EMLS - see 
http://www.nd.edu/~wschnei1/Courses/CBE_547/g03_man/g_ur/k_pseudo.htm or  the 
GAUSSIAN09 manual-).

In the EMLS basis set the ECP description starts with

I     0
I-ECP     4     28
Otherwise, despite the calculation finished without errors apparently, you will 
obtain wrong results...
I guess that the wrong results arise from the bad description of the atom which 
is supposed to take an ECP for the core eletrons.

In other words, GAUSSIAN doesn't assign the ECP to the atom if the "Pseudo=read" 
keywords are not present, but the calculation run...

Regards..

D.G.








________________________________
> From: Grant Hill jghill(0)wsu.edu <owner-chemistry_-_ccl.net>
To: "Gomez, Diego Armando " <darkego21_-_yahoo.com>
Sent: Mon, December 6, 2010 7:18:31 PM
Subject: CCL:G: problem with aug-cc-pVxZ-PP basis sets for iodine...


Sent to CCL by: Grant Hill [jghill::wsu.edu]

On 6 Dec 2010, at 17:10, Roy Jensen JensenRH _ MacEwan.ca wrote:

> Anyone have any idea why the aug-cc-pVxZ-PP basis sets do so poorly?

Yes, they're not an all electron set and from your mail I suspect that you're 
not using them with an ECP (the PP part of the abbreviation is 
pseudo-potential). I'm surprised they do as well as you report.

I can't comprehend that Gaussian won't let you specify a general basis set / ECP 
combo. This functionality is surely there somewhere.

HTH,

Granthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--0-76625864-1291666268=:54795
Content-Type: text/html; charset=us-ascii

<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:arial,helvetica,sans-serif;font-size:10pt"><div>Hello!<br><br><span>To add the ECP to the particular atom in GAUSSIAN0X (X= 3 or 9), as addition to the basis set which will describe the valence electrons (first part of the&nbsp; the aug-cc-pVXZ-PP in EMLS called by the GEN keyword) you have to add the keyword "Pseudo=read" and write the particular ECP (as the 'identifier word, for instance LanL2DZ, or explicitly in the 
appropriated format as the EMLS - see 
<a target="_blank" href="http://www.nd.edu/%7Ewschnei1/Courses/CBE_547/g03_man/g_ur/k_pseudo.htm">http://www.nd.edu/~wschnei1/Courses/CBE_547/g03_man/g_ur/k_pseudo.htm</a> or
 the GAUSSIAN09 manual-).</span><br><br>In the EMLS basis set the ECP description starts with<br><pre style="font-family: Courier,fixed; margin-left: 10px;">I     0<br>I-ECP     4     28<br></pre>Otherwise, despite the calculation finished without errors apparently, you will obtain wrong results...<br>I guess that the wrong results arise from the bad description of the atom which is supposed to take an ECP for the core eletrons.<br><br>In other words, GAUSSIAN doesn't assign the ECP to the atom if the "Pseudo=read" keywords are not present, but the calculation run...<br><br>Regards..<br><br>D.G.<br><br><br><br><br></div><div style="font-family: arial,helvetica,sans-serif; font-size: 10pt;"><br><div style="font-family: arial,helvetica,sans-serif; font-size: 13px;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Grant Hill jghill(0)wsu.edu &lt;owner-chemistry_-_ccl.net&gt;<br><b><span style="font-weight:
 bold;">To:</span></b> "Gomez, Diego Armando " &lt;darkego21_-_yahoo.com&gt;<br><b><span style="font-weight: bold;">Sent:</span></b> Mon, December 6, 2010 7:18:31 PM<br><b><span style="font-weight: bold;">Subject:</span></b> CCL:G: problem with aug-cc-pVxZ-PP basis sets for iodine...<br></font><br>
<br>Sent to CCL by: Grant Hill [jghill::<a target="_blank" href="http://wsu.edu">wsu.edu</a>]<br><br>On 6 Dec 2010, at 17:10, Roy Jensen JensenRH _ <a target="_blank" href="http://MacEwan.ca">MacEwan.ca</a> wrote:<br><br>&gt; Anyone have any idea why the aug-cc-pVxZ-PP basis sets do so poorly?<br><br>Yes, they're not an all electron set and from your mail I suspect that you're not using them with an ECP (the PP part of the abbreviation is pseudo-potential). I'm surprised they do as well as you report.<br><br>I can't comprehend that Gaussian won't let you specify a general basis set / ECP combo. This functionality is surely there somewhere.<br><br>HTH,<br><br>Grant<br><br><br><br<br<br<br<br><br>E-mail to subscribers: <a ymailto="mailto:CHEMISTRY_-_ccl.net" href="mailto:CHEMISTRY_-_ccl.net">CHEMISTRY_-_ccl.net</a> or use:<br><span>&nbsp; &nbsp; &nbsp; <a target="_blank" href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a></span><br><br>E-mail to administrators: <a ymailto="mailto:CHEMISTRY-REQUEST_-_ccl.net" href="mailto:CHEMISTRY-REQUEST_-_ccl.net">CHEMISTRY-REQUEST_-_ccl.net</a> or use<br>&nbsp; &nbsp; &nbsp; <a href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message" target="_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br><br<br><span>&nbsp; &nbsp; &nbsp; <a target="_blank" href="http://www.ccl.net/chemistry/sub_unsub.shtml">http://www.ccl.net/chemistry/sub_unsub.shtml</a></span><br><br><span>Before posting, check wait time at: <a target="_blank" href="http://www.ccl.net">http://www.ccl.net</a></span><br><br><span>Job: <a target="_blank"
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From owner-chemistry@ccl.net Mon Dec  6 17:08:00 2010
From: "Abu Asaduzzaman a.asaduzzaman^gmail.com" <owner-chemistry#server.ccl.net>
To: CCL
Subject: CCL:G: problem with aug-cc-pVxZ-PP basis sets for iodine...
Message-Id: <-43291-101206151003-16382-gaOP29srW/7rZgIXnEq9eQ#server.ccl.net>
X-Original-From: Abu Asaduzzaman <a.asaduzzaman|-|gmail.com>
Content-Type: multipart/alternative; boundary=00151750eeb248fe730496c37769
Date: Mon, 6 Dec 2010 14:09:30 -0600
MIME-Version: 1.0


Sent to CCL by: Abu Asaduzzaman [a.asaduzzaman/a\gmail.com]
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Hi Dr. Jensen
You can use ECP in Gaussian calculation (see pseuso=3Dread).
Please have a look at this      *Theor. Chem. Acc.* *2009*, 122, 119, on
iodine calculation.


abu



On Mon, Dec 6, 2010 at 11:10 AM, Roy Jensen JensenRH _ MacEwan.ca <
owner-chemistry/a\ccl.net> wrote:

>
> Sent to CCL by: Roy Jensen [JensenRH_._MacEwan.ca]
> In Gaussian 03, it is apparently not possible to use ECP basis sets
> using the GEN keyword. I thus need to find an all-electron basis set
> for iodine. I was surprised to discover that several basis sets very
> poorly predict the I2 bond length, with an experimental bond length of
> 270 pm.
>
> (Basis sets from the EMSL Basis Set Exchange Library)
> aug-cc-pVDZ-PP: r =3D 3.3428 =C5
> aug-cc-pVTZ-PP: FAILS WITH AN INTERESTING ERROR (see below)
>
> The input file is
> ***********************
> #P UB3PW91/GEN opt
>
> Optimized geometry of I2 at the UB3PW91/<various> level of theory.
>
> 0 1
> I
> I 1 R1
>
> R1=3D2.7
>
> <basis set from EMSL>
> ************************
>
>
> ERROR in aug-cc-pVTZ-PP: note the net bond length from the two
> calculations. The first adds to about 2.7 =C5 -- very nice -- but the
> second calculation, which puts the origin at the center of mass,
> *incorrectly calculates the bond lengths!!*
> **************************
>  (Enter /global/scratch/software/gaussian/g09/l202.exe)
>                          Input orientation:
>  ---------------------------------------------------------------------
>  Center     Atomic      Atomic             Coordinates (Angstroms)
>  Number     Number       Type             X           Y           Z
>  ---------------------------------------------------------------------
>      1         53           0        0.000000    0.000000    0.919904
>      2         53           0        0.000000    0.000000    1.780096
>  ---------------------------------------------------------------------
>  Stoichiometry    I2
>  Framework group  D*H[C*(I.I)]
>  Deg. of freedom     1
>  Full point group                 D*H     NOp   8
>  Largest Abelian subgroup         D2H     NOp   8
>  Largest concise Abelian subgroup C2      NOp   2
>                         Standard orientation:
> ---------------------------------------------------------------------
>  Center     Atomic      Atomic             Coordinates (Angstroms)
>  Number     Number       Type             X           Y           Z
>  ---------------------------------------------------------------------
>      1         53           0        0.000000    0.000000    0.430096
>      2         53           0        0.000000    0.000000   -0.430096
>  ---------------------------------------------------------------------
>  Rotational constants (GHZ):      0.0000000     10.7645060 10.7645060
>  Leave Link  202 at Sun Dec  5 10:09:11 2010, MaxMem=3D   33554432 cpu:
> 0.0
> **************************
>
> Anyone have any idea why the aug-cc-pVxZ-PP basis sets do so poorly?
>
> The 6-311G** basis set, also from EMSL, returns an accurate bond
> length of 2.706 =C5.
>
> Thanks,
>  Dr. Roy Jensen
> (=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)-----------------------------------------=
=A4
>  Chemistry, Grant MacEwan University
>  Room 5-172J, 10700-104 Avenue
>  Edmonton, AB    T5J 4S2
>  780.633.3915
>
>
>
> -=3D This is automatically added to each message by the mailing script =
=3D->
>
>

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Hi Dr. Jensen<div>You can use ECP in Gaussian calculation (see pseuso=3Drea=
d).<br><div>Please have a look at this=A0


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<i style=3D"mso-bidi-font-style:normal"><span lang=3D"EN-GB" style=3D"font-=
size:10.0pt;font-family:&quot;Times New Roman&quot;;mso-fareast-font-family=
:
&quot;Times New Roman&quot;;mso-bidi-font-family:CMR12;mso-ansi-language:EN=
-GB;
mso-fareast-language:DE">Theor. Chem. Acc.</span></i><span lang=3D"EN-GB" s=
tyle=3D"font-size:10.0pt;font-family:&quot;Times New Roman&quot;;mso-fareas=
t-font-family:
&quot;Times New Roman&quot;;mso-bidi-font-family:CMR12;mso-ansi-language:EN=
-GB;
mso-fareast-language:DE"> <b style=3D"mso-bidi-font-weight:normal">2009</b>=
, <span style=3D"mso-bidi-font-weight:bold">122</span>, 119, on iodine calc=
ulation.</span></div><div><font class=3D"Apple-style-span" face=3D"&#39;Tim=
es New Roman&#39;"><span lang=3D"EN-GB" style=3D"font-size: 10pt; "></span>=
<br>
</font></div><div><font class=3D"Apple-style-span" face=3D"&#39;Times New R=
oman&#39;"><br></font></div><div>abu</div><div><br></div><div><font class=
=3D"Apple-style-span" face=3D"&#39;Times New Roman&#39;"></font>=A0=A0=A0<b=
r><br><div class=3D"gmail_quote">
On Mon, Dec 6, 2010 at 11:10 AM, Roy Jensen JensenRH _ MacEwan.ca <span dir=
=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry/a\ccl.net">owner-chemistry/a\ccl=
.net</a>&gt;</span> wrote:<br><blockquote class=3D"gmail_quote" style=3D"ma=
rgin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<br>
Sent to CCL by: Roy Jensen [JensenRH_._MacEwan.ca]<br>
In Gaussian 03, it is apparently not possible to use ECP basis sets<br>
using the GEN keyword. I thus need to find an all-electron basis set<br>
for iodine. I was surprised to discover that several basis sets very<br>
poorly predict the I2 bond length, with an experimental bond length of<br>
270 pm.<br>
<br>
(Basis sets from the EMSL Basis Set Exchange Library)<br>
aug-cc-pVDZ-PP: r =3D 3.3428 =C5<br>
aug-cc-pVTZ-PP: FAILS WITH AN INTERESTING ERROR (see below)<br>
<br>
The input file is<br>
***********************<br>
#P UB3PW91/GEN opt<br>
<br>
Optimized geometry of I2 at the UB3PW91/&lt;various&gt; level of theory.<br=
>
<br>
0 1<br>
I<br>
I 1 R1<br>
<br>
R1=3D2.7<br>
<br>
&lt;basis set from EMSL&gt;<br>
************************<br>
<br>
<br>
ERROR in aug-cc-pVTZ-PP: note the net bond length from the two<br>
calculations. The first adds to about 2.7 =C5 -- very nice -- but the<br>
second calculation, which puts the origin at the center of mass,<br>
*incorrectly calculates the bond lengths!!*<br>
**************************<br>
=A0(Enter /global/scratch/software/gaussian/g09/l202.exe)<br>
 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Input orientation:<br>
=A0---------------------------------------------------------------------<br=
>
=A0Center =A0 =A0 Atomic =A0 =A0 =A0Atomic =A0 =A0 =A0 =A0 =A0 =A0 Coordina=
tes (Angstroms)<br>
=A0Number =A0 =A0 Number =A0 =A0 =A0 Type =A0 =A0 =A0 =A0 =A0 =A0 X =A0 =A0=
 =A0 =A0 =A0 Y =A0 =A0 =A0 =A0 =A0 Z<br>
=A0---------------------------------------------------------------------<br=
>
 =A0 =A0 =A01 =A0 =A0 =A0 =A0 53 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A00.000=
000 =A0 =A00.000000 =A0 =A00.919904<br>
 =A0 =A0 =A02 =A0 =A0 =A0 =A0 53 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A00.000=
000 =A0 =A00.000000 =A0 =A01.780096<br>
=A0---------------------------------------------------------------------<br=
>
=A0Stoichiometry =A0 =A0I2<br>
=A0Framework group =A0D*H[C*(I.I)]<br>
=A0Deg. of freedom =A0 =A0 1<br>
=A0Full point group =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 D*H =A0 =A0 NOp =A0 8<b=
r>
=A0Largest Abelian subgroup =A0 =A0 =A0 =A0 D2H =A0 =A0 NOp =A0 8<br>
=A0Largest concise Abelian subgroup C2 =A0 =A0 =A0NOp =A0 2<br>
 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Standard orientation:<br>
---------------------------------------------------------------------<br>
=A0Center =A0 =A0 Atomic =A0 =A0 =A0Atomic =A0 =A0 =A0 =A0 =A0 =A0 Coordina=
tes (Angstroms)<br>
=A0Number =A0 =A0 Number =A0 =A0 =A0 Type =A0 =A0 =A0 =A0 =A0 =A0 X =A0 =A0=
 =A0 =A0 =A0 Y =A0 =A0 =A0 =A0 =A0 Z<br>
=A0---------------------------------------------------------------------<br=
>
 =A0 =A0 =A01 =A0 =A0 =A0 =A0 53 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A00.000=
000 =A0 =A00.000000 =A0 =A00.430096<br>
 =A0 =A0 =A02 =A0 =A0 =A0 =A0 53 =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A00.000=
000 =A0 =A00.000000 =A0 -0.430096<br>
=A0---------------------------------------------------------------------<br=
>
=A0Rotational constants (GHZ): =A0 =A0 =A00.0000000 =A0 =A0 10.7645060 10.7=
645060<br>
=A0Leave Link =A0202 at Sun Dec =A05 10:09:11 2010, MaxMem=3D =A0 33554432 =
cpu:<br>
0.0<br>
**************************<br>
<br>
Anyone have any idea why the aug-cc-pVxZ-PP basis sets do so poorly?<br>
<br>
The 6-311G** basis set, also from EMSL, returns an accurate bond<br>
length of 2.706 =C5.<br>
<br>
Thanks,<br>
=A0Dr. Roy Jensen<br>
(=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)-----------------------------------------=
=A4<br>
=A0Chemistry, Grant MacEwan University<br>
=A0Room 5-172J, 10700-104 Avenue<br>
=A0Edmonton, AB =A0 =A0T5J 4S2<br>
=A0780.633.3915<br>
<br>
<br>
<br>
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From owner-chemistry@ccl.net Mon Dec  6 17:42:00 2010
From: "Serdar Badoglu sbadoglu*|*gazi.edu.tr" <owner-chemistry~!~server.ccl.net>
To: CCL
Subject: CCL: reference papers for qc calculations on polymeric structure
Message-Id: <-43292-101206164401-8116-9OxfxIzzpvxHVpILVH8Q0g~!~server.ccl.net>
X-Original-From: "Serdar  Badoglu" <sbadoglu:-:gazi.edu.tr>
Date: Mon, 6 Dec 2010 16:43:46 -0500


Sent to CCL by: "Serdar  Badoglu" [sbadoglu~~gazi.edu.tr]
Hi CCL'ers,

I'm looking for reference papers which include quantum chemical calculations on 
polymers. I've seen many of them, but none of them were done on structures 
similar to my interest. The structure must be something like a long rope with 
hanging clothes; here the rope is CH2-CH-CH2-CH style chain, and the clothes 
are single type of an aromatic ring.

Any of you can refer me some studies on polymers like I tried to described 
above? Thanks.