From owner-chemistry %-% at %-% ccl.net Fri Jan 21 09:41:00 2011 From: "yang guo guoyang0123-*-gmail.com" To: CCL Subject: CCL:G: lanl2dz basis set: GAMESS vs G09 Message-Id: <-43719-110120221019-15487-YRhPAYxm/xGGuQh9ZPYsiQ%a%server.ccl.net> X-Original-From: yang guo Content-Type: multipart/alternative; boundary=0016e64982d0b86c12049a5295dd Date: Fri, 21 Jan 2011 11:09:56 +0800 MIME-Version: 1.0 Sent to CCL by: yang guo [guoyang0123 ~~ gmail.com] --0016e64982d0b86c12049a5295dd Content-Type: text/plain; charset=ISO-8859-1 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 > > Sent to CCL by: "Cheri Ann McFerrin" [cmcfer1{:}lsu.edu] > Hi Everyone: > > The Lanl2dz basis for Copper at the EMSL basis set exchange (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 > **************************************************************> > > --0016e64982d0b86c12049a5295dd Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
As far as I know, it is very common that the basis set with the same n= ame in G09 and Gamess are different.=A0Even the STO-3G basis=A0set of=A0Mg = atom=A0is different.=A0 You can use the key word 'Punch' in Gaussia= n 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]
Hi Everyone:

The Lanl2dz basis for Copper at the EMSL basis set exch= ange (pnl.gov) in GAMESS-= US format versus
the Lanl2dz basis for Copper using G09 are different. = =A0I am copying the coefficients & exponents
here for convenience, separated by asterisks. =A0Can anyone tell me why the= Lanl2dz basis is not
consistent with respect to GAMESS & G09? =A0We= are getting different equilibrium geometries and
eneriges as a result.<= br>
Thank you!!

Dr. Cheri McFerrin, LSU Dept of Chemistry, Baton Rou= ge, LA USA
*************************************************************= **********************
! =A0LANL2DZ ECP =A0EMSL =A0Basis Set Exchange Li= brary =A0 1/20/11 10:05 AM
! Elements =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Referenc= es
! -------- =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 --= --------
! H =A0- Ne: T. H. Dunning Jr. and P. J. Hay, in Methods of Ele= ctronic Structure
! Theory, Vol. 2, H. F. Schaefer III, ed., PLENUM PRES= S (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 =A0 3
=A01 =A0 =A0 =A08.1760000 =A0 =A0 =A0 =A0 =A0 =A0 -0.4210260
=A02 =A0 = =A0 =A02.5680000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.7385924
=A03 =A0 =A0 =A00.= 9587000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.5525692
S =A0 4
=A01 =A0 =A0 =A0= 8.1760000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.1787665
=A02 =A0 =A0 =A02.5680000= =A0 =A0 =A0 =A0 =A0 =A0 -0.3592273
=A03 =A0 =A0 =A00.9587000 =A0 =A0 =A0 =A0 =A0 =A0 -0.4704825
=A04 =A0 = =A0 =A00.1153000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0807407
S =A0 1
=A01 = =A0 =A0 =A00.0396000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 3
=A0= 1 =A0 =A0 25.6300000 =A0 =A0 =A0 =A0 =A0 =A0 -0.0489173
=A02 =A0 =A0 =A0= 3.1660000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.6272854
=A03 =A0 =A0 =A01.0230000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.4716188
P =A0 1=A01 =A0 =A0 =A00.0860000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
P =A0 1=
=A01 =A0 =A0 =A00.0240000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
D =A0= 4
=A01 =A0 =A0 41.3400000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.0465424
=A02 = =A0 =A0 11.4200000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.2227824
=A03 =A0 =A0 =A03.8390000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.4539059
=A04 =A0 = =A0 =A01.2300000 =A0 =A0 =A0 =A0 =A0 =A0 =A00.5314769
D =A0 1
=A01 = =A0 =A0 =A00.3102000 =A0 =A0 =A0 =A0 =A0 =A0 =A01.0000000
$END
! Elem= ents =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 References
= ! -------- =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 --------= --
! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
! = =A0 =A0 =A0 =A0 =A0P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).=
! =A0 =A0 =A0 =A0 =A0P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (= 1985).
=A0$ECP
=A0CU-ECP GEN =A0 =A0 10 =A0 =A0 2
=A03 =A0 =A0 =A0----- d potential =A0= =A0 -----
=A0 =A0-10.0000000 =A0 =A0 =A0 =A01 =A0 =A0511.9951763
=A0= =A0-72.5548282 =A0 =A0 =A0 =A02 =A0 =A0 93.2801074
=A0 =A0-12.7450231 = =A0 =A0 =A0 =A02 =A0 =A0 23.2206669
=A04 =A0 =A0 =A0----- s-d potential = =A0 =A0 -----
=A0 =A0 =A03.0000000 =A0 =A0 =A0 =A00 =A0 =A0173.1180854
=A0 =A0 23.8351= 825 =A0 =A0 =A0 =A01 =A0 =A0185.2419886
=A0 =A0473.8930488 =A0 =A0 =A0 = =A02 =A0 =A0 73.1517847
=A0 =A0157.6345823 =A0 =A0 =A0 =A02 =A0 =A0 14.6= 884157
=A04 =A0 =A0 =A0----- p-d potential =A0 =A0 -----
=A0 =A0 =A05= .0000000 =A0 =A0 =A0 =A00 =A0 =A0100.7191369
=A0 =A0 =A06.4990936 =A0 =A0 =A0 =A01 =A0 =A0130.8345665
=A0 =A0351.4605= 395 =A0 =A0 =A0 =A02 =A0 =A0 53.8683720
=A0 =A0 85.5016036 =A0 =A0 =A0 = =A02 =A0 =A0 14.0989469
=A0$END
*********************from G09 output = after using lanl2dz 6d*********************************
=A0S =A0 3 1.00 =A0 =A0 =A0 0.000000000000
=A0 =A0 =A00.2568000000D+01 -= 0.4632439327D-01
=A0 =A0 =A00.9587000000D+00 -0.2394893745D+00
=A0 = =A0 =A00.1153000000D+00 =A00.1097356778D+01
=A0S =A0 3 1.00 =A0 =A0 =A0 = 0.000000000000
=A0 =A0 =A00.8176000000D+01 -0.4210259893D+00
=A0 =A0 =A00.2568000000D+01 =A00.7385923813D+00
=A0 =A0 =A00.9587000000D= +00 =A00.5525691860D+00
=A0S =A0 1 1.00 =A0 =A0 =A0 0.000000000000
= =A0 =A0 =A00.3960000000D-01 =A00.1000000000D+01
=A0P =A0 3 1.00 =A0 =A0 = =A0 0.000000000000
=A0 =A0 =A00.2563000000D+02 -0.4891730019D-01
=A0 =A0 =A00.3166000000D+01 =A00.6272854025D+00
=A0 =A0 =A00.1023000000D= +01 =A00.4716188019D+00
=A0P =A0 1 1.00 =A0 =A0 =A0 0.000000000000
= =A0 =A0 =A00.8600000000D-01 =A00.1000000000D+01
=A0P =A0 1 1.00 =A0 =A0 = =A0 0.000000000000
=A0 =A0 =A00.2400000000D-01 =A00.1000000000D+01
=A0D =A0 4 1.00 =A0 =A0 =A0 0.000000000000
=A0 =A0 =A00.4134000000D+02 = =A00.4654240160D-01
=A0 =A0 =A00.1142000000D+02 =A00.2227824077D+00
= =A0 =A0 =A00.3839000000D+01 =A00.4539059156D+00
=A0 =A0 =A00.1230000000D= +01 =A00.5314769183D+00
=A0D =A0 1 1.00 =A0 =A0 =A0 0.000000000000
=A0 =A0 =A00.3102000000D+00 =A00.1000000000D+01
************************= **************************************



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