From owner-chemistry # - at - # ccl.net Tue Dec 14 15:18:00 2010 From: "Roy Jensen JensenRH]=[MacEwan.ca" To: CCL Subject: CCL:G: problem with aug-cc-pVxZ-PP basis sets for iodine... Message-Id: <-43384-101214120105-17237-0Etum3y5MAX41u1rXSmW1A(a)server.ccl.net> X-Original-From: Roy Jensen Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 14 Dec 2010 10:01:16 -0700 MIME-Version: 1.0 Sent to CCL by: Roy Jensen [JensenRH]_[MacEwan.ca] Thank-you, very much appreciated! FYI: in G03W, there must be THREE LINES between the valence and ECP route card ...sigh... Dr. Roy Jensen (==========)-----------------------------------------¤ Chemistry, Grant MacEwan University Room 5-172J, 10700-104 Avenue Edmonton, AB T5J 4S2 780.633.3915 On Mon, 6 Dec 2010 22:17:01 +0300, you wrote: > >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 > > >-----???????? ?????????----- >> 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/ level of theory. > >0 1 >I >I 1 R1 > >R1=2.7 > > >************************ > > >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>