From owner-chemistry*- at -*ccl.net Mon Dec 6 17:08:00 2010 From: "Abu Asaduzzaman a.asaduzzaman^gmail.com" 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 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] --00151750eeb248fe730496c37769 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable 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/ level of theory. > > 0 1 > I > I 1 R1 > > R1=3D2.7 > > > ************************ > > > 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-> > > --00151750eeb248fe730496c37769 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Dr. Jensen
You can use ECP in Gaussian calculation (see pseuso=3Drea= d).
Please have a look at this=A0 Theor. Chem. Acc. 2009= , 122, 119, on iodine calc= ulation.
=

abu

=A0=A0=A0
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!!*
**************************
=A0(Enter /global/scratch/software/gaussian/g09/l202.exe)
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Input orientation:
=A0--------------------------------------------------------------------- =A0Center =A0 =A0 Atomic =A0 =A0 =A0Atomic =A0 =A0 =A0 =A0 =A0 =A0 Coordina= tes (Angstroms)
=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
=A0--------------------------------------------------------------------- =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
=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
=A0--------------------------------------------------------------------- =A0Stoichiometry =A0 =A0I2
=A0Framework group =A0D*H[C*(I.I)]
=A0Deg. of freedom =A0 =A0 1
=A0Full point group =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 D*H =A0 =A0 NOp =A0 8 =A0Largest Abelian subgroup =A0 =A0 =A0 =A0 D2H =A0 =A0 NOp =A0 8
=A0Largest concise Abelian subgroup C2 =A0 =A0 =A0NOp =A0 2
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Standard orientation:
---------------------------------------------------------------------
=A0Center =A0 =A0 Atomic =A0 =A0 =A0Atomic =A0 =A0 =A0 =A0 =A0 =A0 Coordina= tes (Angstroms)
=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
=A0--------------------------------------------------------------------- =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
=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
=A0--------------------------------------------------------------------- =A0Rotational constants (GHZ): =A0 =A0 =A00.0000000 =A0 =A0 10.7645060 10.7= 645060
=A0Leave Link =A0202 at Sun Dec =A05 10:09:11 2010, MaxMem=3D =A0 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,
=A0Dr. Roy Jensen
(=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D)-----------------------------------------= =A4
=A0Chemistry, Grant MacEwan University
=A0Room 5-172J, 10700-104 Avenue
=A0Edmonton, AB =A0 =A0T5J 4S2
=A0780.633.3915



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