CCL:G: lanl2dz basis set: GAMESS vs G09
- From: "Jim Kress"
<ccl_nospam*|*kressworks.com>
- Subject: CCL:G: lanl2dz basis set: GAMESS vs G09
- Date: Fri, 21 Jan 2011 11:35:07 -0500
So, your claim is that Gaussian has unilaterally redefined the basis sets
for many atoms but retained their common name?
That makes no sense.
Jim Kress
> From: owner-chemistry+ccl_nospam==kressworks.com__ccl.net
[mailto:owner-chemistry+ccl_nospam==kressworks.com__ccl.net]
On Behalf Of
yang guo guoyang0123-*-gmail.com
Sent: Thursday, January 20, 2011 10:10 PM
To: Kress, Jim
Subject: CCL:G: lanl2dz basis set: GAMESS vs G09
As far as I know, it is very common that the basis set with the same name in
G09 and Gamess are different. Even the STO-3G basis set of Mg atom is
different. You can use the key word 'Punch' in Gaussian to generate Gamess
input file, if you want get the same result. And this website may give you
some help: https://bse.pnl.gov/bse/portal
2011/1/21 Cheri Ann McFerrin cmcfer1..lsu.edu <owner-chemistry_+_ccl.net>
Sent to CCL by: "Cheri Ann McFerrin" [cmcfer1{:}lsu.edu <http://lsu.edu/>; ]
Hi Everyone:
The Lanl2dz basis for Copper at the EMSL basis set exchange (pnl.gov
<http://pnl.gov/>; ) in
GAMESS-US format versus
the Lanl2dz basis for Copper using G09 are different. I am copying the
coefficients & exponents
here for convenience, separated by asterisks. Can anyone tell me why the
Lanl2dz basis is not
consistent with respect to GAMESS & G09? We are getting different
equilibrium geometries and
eneriges as a result.
Thank you!!
Dr. Cheri McFerrin, LSU Dept of Chemistry, Baton Rouge, LA USA
****************************************************************************
*******
! LANL2DZ ECP EMSL Basis Set Exchange Library 1/20/11 10:05 AM
! Elements References
! -------- ----------
! H - Ne: T. H. Dunning Jr. and P. J. Hay, in Methods of Electronic
Structure
! Theory, Vol. 2, H. F. Schaefer III, ed., PLENUM PRESS (1977)
! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
$DATA
COPPER
S 3
1 8.1760000 -0.4210260
2 2.5680000 0.7385924
3 0.9587000 0.5525692
S 4
1 8.1760000 0.1787665
2 2.5680000 -0.3592273
3 0.9587000 -0.4704825
4 0.1153000 1.0807407
S 1
1 0.0396000 1.0000000
P 3
1 25.6300000 -0.0489173
2 3.1660000 0.6272854
3 1.0230000 0.4716188
P 1
1 0.0860000 1.0000000
P 1
1 0.0240000 1.0000000
D 4
1 41.3400000 0.0465424
2 11.4200000 0.2227824
3 3.8390000 0.4539059
4 1.2300000 0.5314769
D 1
1 0.3102000 1.0000000
$END
! Elements References
! -------- ----------
! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
$ECP
CU-ECP GEN 10 2
3 ----- d potential -----
-10.0000000 1 511.9951763
-72.5548282 2 93.2801074
-12.7450231 2 23.2206669
4 ----- s-d potential -----
3.0000000 0 173.1180854
23.8351825 1 185.2419886
473.8930488 2 73.1517847
157.6345823 2 14.6884157
4 ----- p-d potential -----
5.0000000 0 100.7191369
6.4990936 1 130.8345665
351.4605395 2 53.8683720
85.5016036 2 14.0989469
$END
*********************from G09 output after using lanl2dz
6d*********************************
S 3 1.00 0.000000000000
0.2568000000D+01 -0.4632439327D-01
0.9587000000D+00 -0.2394893745D+00
0.1153000000D+00 0.1097356778D+01
S 3 1.00 0.000000000000
0.8176000000D+01 -0.4210259893D+00
0.2568000000D+01 0.7385923813D+00
0.9587000000D+00 0.5525691860D+00
S 1 1.00 0.000000000000
0.3960000000D-01 0.1000000000D+01
P 3 1.00 0.000000000000
0.2563000000D+02 -0.4891730019D-01
0.3166000000D+01 0.6272854025D+00
0.1023000000D+01 0.4716188019D+00
P 1 1.00 0.000000000000
0.8600000000D-01 0.1000000000D+01
P 1 1.00 0.000000000000
0.2400000000D-01 0.1000000000D+01
D 4 1.00 0.000000000000
0.4134000000D+02 0.4654240160D-01
0.1142000000D+02 0.2227824077D+00
0.3839000000D+01 0.4539059156D+00
0.1230000000D+01 0.5314769183D+00
D 1 1.00 0.000000000000
0.3102000000D+00 0.1000000000D+01
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lang=3DEN-US link=3Dblue =
vlink=3Dpurple><div class=3DWordSection1><p
class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497=
D'>So, your claim is that Gaussian has unilaterally redefined the basis =
sets for many atoms but retained their common =
name?<o:p></o:p></span></p><p
class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497=
D'><o:p> </o:p></span></p><p
class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497=
D'>That makes no sense.<o:p></o:p></span></p><p
class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497=
D'><o:p> </o:p></span></p><p
class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497=
D'>Jim Kress<o:p></o:p></span></p><p
class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497=
D'><o:p> </o:p></span></p><div =
style=3D'border:none;border-left:solid blue 1.5pt;padding:0in 0in 0in =
4.0pt'><div><div style=3D'border:none;border-top:solid #B5C4DF =
1.0pt;padding:3.0pt 0in 0in 0in'><p class=3DMsoNormal><b><span
=
style=3D'font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span>=
</b><span
style=3D'font-size:10.0pt;font-family:"Tahoma","sans-serif"'>
=
owner-chemistry+ccl_nospam=3D=3Dkressworks.com__ccl.net =
[mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com__ccl.net] <b>On
=
Behalf Of </b>yang guo
guoyang0123-*-gmail.com<br><b>Sent:</b> Thursday, =
January 20, 2011 10:10 PM<br><b>To:</b> Kress, Jim =
<br><b>Subject:</b> CCL:G: lanl2dz basis set: GAMESS vs =
G09<o:p></o:p></span></p></div></div><p =
class=3DMsoNormal><o:p> </o:p></p><div><p
class=3DMsoNormal =
style=3D'margin-bottom:12.0pt'>As far as I know, it is very common that =
the basis set with the same name in G09 and Gamess are =
different. Even the STO-3G basis set of Mg
atom is =
different. You can use the key word 'Punch' in Gaussian to =
generate Gamess input file, if you want get the same result. And this =
website may give you some help: <a =
href=3D"https://bse.pnl.gov/bse/portal";>https://bse.pnl.gov/bse/portal</a=
><o:p></o:p></p></div><div><p
class=3DMsoNormal>2011/1/21 Cheri Ann =
McFerrin cmcfer1..<a href=3D"http://lsu.edu";>lsu.edu</a> <<a =
href=3D"mailto:owner-chemistry_+_ccl.net";>owner-chemistry_+_ccl.net</a>&g=
t;<o:p></o:p></p><p class=3DMsoNormal =
style=3D'margin-bottom:12.0pt'><br>Sent to CCL by: "Cheri Ann
=
McFerrin" [cmcfer1{:}<a href=3D"http://lsu.edu/"; =
target=3D"_blank">lsu.edu</a>]<br>Hi
Everyone:<br><br>The Lanl2dz basis =
for Copper at the EMSL basis set exchange (<a href=3D"http://pnl.gov/"; =
target=3D"_blank">pnl.gov</a>) in GAMESS-US format
versus<br>the Lanl2dz =
basis for Copper using G09 are different. I am copying the =
coefficients & exponents<br>here for convenience, separated by =
asterisks. Can anyone tell me why the Lanl2dz basis is =
not<br>consistent with respect to GAMESS & G09? We are
getting =
different equilibrium geometries and<br>eneriges as a =
result.<br><br>Thank you!!<br><br>Dr. Cheri McFerrin,
LSU Dept of =
Chemistry, Baton Rouge, LA =
USA<br>******************************************************************=
*****************<br>! LANL2DZ ECP EMSL
Basis Set =
Exchange Library 1/20/11 10:05 AM<br>! Elements
=
=
References<br>! --------
=
=
----------<br>! H - Ne: T. H. Dunning Jr. and P. J. Hay, in =
Methods of Electronic Structure<br>! Theory, Vol. 2, H. F. Schaefer III, =
ed., PLENUM PRESS (1977)<br>! Na - Hg: P. J. Hay and W. R. Wadt, J. =
Chem. Phys. 82, 270 (1985).<br>! P. J. Hay and W. R. Wadt, J. Chem. =
Phys. 82, 284 (1985).<br>! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, =
299 (1985).<br>$DATA<br>COPPER<br>S
3<br> 1 =
8.1760000
=
-0.4210260<br> 2 2.5680000
=
0.7385924<br> 3
=
0.9587000
=
0.5525692<br>S 4<br> 1
8.1760000 =
0.1787665<br> 2 =
2.5680000
=
-0.3592273<br> 3 0.9587000
=
-0.4704825<br> 4
0.1153000 =
1.0807407<br>S =
1<br> 1 0.0396000
=
1.0000000<br>P
3<br> 1 =
25.6300000 =
-0.0489173<br> 2 3.1660000
=
0.6272854<br> 3
=
1.0230000
=
0.4716188<br>P 1<br> 1
0.0860000 =
1.0000000<br>P =
1<br> 1 0.0240000
=
1.0000000<br>D
4<br> 1 =
41.3400000 =
0.0465424<br> 2 11.4200000
=
0.2227824<br> 3
=
3.8390000
=
0.4539059<br> 4
1.2300000 =
0.5314769<br>D
1<br> 1 =
0.3102000
=
1.0000000<br>$END<br>! Elements
=
=
References<br>! --------
=
----------<br>! =
Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).<br>! =
P. J. Hay and W. R. Wadt,
J. Chem. =
Phys. 82, 284 (1985).<br>!
P. J. Hay =
and W. R. Wadt, J. Chem. Phys. 82, 299 =
(1985).<br> $ECP<br> CU-ECP GEN
10 =
2<br> 3 ----- d potential
=
-----<br> -10.0000000
1 =
511.9951763<br> -72.5548282
=
2 93.2801074<br>
-12.7450231 =
2
23.2206669<br> 4 =
----- s-d potential -----<br>
=
3.0000000 0 =
173.1180854<br> 23.8351825
=
1 185.2419886<br>
473.8930488 =
2
73.1517847<br> =
157.6345823 2
=
14.6884157<br> 4 ----- p-d
potential =
-----<br> 5.0000000
=
0 100.7191369<br>
6.4990936 =
1
130.8345665<br> =
351.4605395 2
=
53.8683720<br> 85.5016036
2 =
14.0989469<br> $END<br>*********************from G09 =
output after using lanl2dz =
6d*********************************<br> S 3 1.00
=
0.000000000000<br>
0.2568000000D+01 =
-0.4632439327D-01<br> 0.9587000000D+00 =
-0.2394893745D+00<br> 0.1153000000D+00 =
0.1097356778D+01<br> S 3 1.00
=
0.000000000000<br> 0.8176000000D+01 =
-0.4210259893D+00<br> 0.2568000000D+01 =
0.7385923813D+00<br>
0.9587000000D+00 =
0.5525691860D+00<br> S 1 1.00
=
0.000000000000<br> 0.3960000000D-01 =
0.1000000000D+01<br> P 3 1.00
=
0.000000000000<br> 0.2563000000D+02 =
-0.4891730019D-01<br> 0.3166000000D+01 =
0.6272854025D+00<br>
0.1023000000D+01 =
0.4716188019D+00<br> P 1 1.00
=
0.000000000000<br> 0.8600000000D-01 =
0.1000000000D+01<br> P 1 1.00
=
0.000000000000<br> 0.2400000000D-01 =
0.1000000000D+01<br> D 4 1.00
=
0.000000000000<br> 0.4134000000D+02 =
0.4654240160D-01<br>
0.1142000000D+02 =
0.2227824077D+00<br>
0.3839000000D+01 =
0.4539059156D+00<br>
0.1230000000D+01 =
0.5314769183D+00<br> D 1 1.00
=
0.000000000000<br> 0.3102000000D+00 =
0.1000000000D+01<br>***********************************************=
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