CCL:G: problem with aug-cc-pVxZ-PP basis sets for iodine...

 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/<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>;