Subject: Iodine basis set problem

From: "Dr.Tapan K.Ghanty" <[email-masked]>
Date: Thu, 7 Dec 2000 17:28:07 +0530 (IST)

Hi Friends,

While doing molecular HF calculations using 6-311G** basis for Iodine,
(the iodine basis set got from emsl.pnl.gov website)
I got the following warnings. I am using GAMESS-US program.
I do not know  the exact reason for getting these messages.
Does it mean that the 6-311G** basis set is not properly
optimized or rather not properly normalized?
Any suggestion? Is there any other comparable basis sets for
iodine? I know about DZVP basis, optimized for DFT wavefunctions
by Salahub and co-workers.

 *** WARNING! ATOM  15 SHELL   71 TYPE S HAS NORMALIZATION   2.09704269
 *** WARNING! ATOM  15 SHELL   72 TYPE S HAS NORMALIZATION   1.65864942
 *** WARNING! ATOM  15 SHELL   81 TYPE P HAS NORMALIZATION   1.28533575
 *** WARNING! ATOM  15 SHELL   90 TYPE D HAS NORMALIZATION   1.60702361

Also, is there any option in GAMESS-US program to select 5-components
of d functions instead of 6-components. I hope this will solve my 
second (following) problem. Any other suggestions?

 * * * WARNING * * *
  2 EIGENVALUES OF THE OVERLAP ARE BELOW 1.0E-05 OF WHICH
  THE SMALLEST IS 3.46345E-07
  THIS MAY INDICATE PARTIAL LINEAR DEPENDENCE OF YOUR BASIS.

Following is the iodine basis set used in my calculation
--------------------------------------------------------
IODINE       ! (15s,12p,6d) -> [10s,9p,4d]
 S   5
  1        444750.0000         0.8900000000E-03
  2        66127.00000         0.6940000000E-02
  3        14815.00000         0.3609000000E-01
  4        4144.900000         0.1356800000
  5        1361.200000         0.3387800000
 S   2
  1        508.4400000         0.4365900000
  2        209.5900000         0.1837500000
 S   1
  1        81.95900000          1.000000000
 S   1
  1        36.80500000          1.000000000
 S   1
  1        13.49500000          1.000000000
 S   1
  1        6.885900000          1.000000000
 S   1
  1        2.552000000          1.000000000
 S   1
  1        1.208800000          1.000000000
 S   1
  1       0.2734000000          1.000000000
 S   1
  1       0.1009000000          1.000000000
 P   4
  1        2953.600000         0.1221000000E-01
  2        712.6100000         0.8587000000E-01
  3        236.7100000         0.2949300000
  4        92.63100000         0.4784900000
 P   1
  1        39.73200000          1.000000000
 P   1
  1        17.27300000          1.000000000
 P   1
  1        7.957000000          1.000000000
 P   1
  1        3.152900000          1.000000000
 P   1
  1        1.332800000          1.000000000
 P   1
  1       0.4947000000          1.000000000
 P   1
  1       0.2160000000          1.000000000
 P   1
  1       0.8293000000E-01      1.000000000
 D   3
  1        261.9500000         0.3144000000E-01
  2        76.73400000         0.1902800000
  3        27.55100000         0.4724700000
 D   1
  1        10.60600000          1.000000000
 D   1
  1        3.421700000          1.000000000
 D   1
  1        1.137000000          1.000000000
IODINE       ! (1d)
 D   1
  1       0.302000000          1.00000000

Following is the GAMESS-US output file
------------------------------------------------------------------
 IODINE

  71   S  169  444750.000000   22.908378 (  0.000890)
  71   S  170   66127.000000   42.772137 (  0.006940)
  71   S  171   14815.000000   72.432002 (  0.036090)
  71   S  172    4144.900000  104.753548 (  0.135680)
  71   S  173    1361.200000  113.468831 (  0.338780)

  72   S  174     508.440000   55.260939 (  0.436590)
  72   S  175     209.590000   11.965200 (  0.183750)

  73   S  176      81.959000   19.413667 (  1.000000)

  74   S  177      36.805000   10.649770 (  1.000000)

  75   S  178      13.495000    5.018105 (  1.000000)

  76   S  179       6.885900    3.029567 (  1.000000)

  77   S  180       2.552000    1.439032 (  1.000000)

  78   S  181       1.208800    0.821629 (  1.000000)

  79   S  182       0.273400    0.269469 (  1.000000)

  80   S  183       0.100900    0.127593 (  1.000000)

  81   P  184    2953.600000  487.093054 (  0.012210)
  81   P  185     712.610000  579.245978 (  0.085870)
  81   P  186     236.710000  501.702634 (  0.294930)
  81   P  187      92.631000  251.927154 (  0.478490)

  82   P  188      39.732000  142.188876 (  1.000000)

  83   P  189      17.273000   50.193769 (  1.000000)

  84   P  190       7.957000   19.049202 (  1.000000)

  85   P  191       3.152900    5.988635 (  1.000000)

  86   P  192       1.332800    2.041251 (  1.000000)

  87   P  193       0.494700    0.591381 (  1.000000)

  88   P  194       0.216000    0.209898 (  1.000000)

  89   P  195       0.082930    0.063435 (  1.000000)

  90   D  196     261.950000 1418.392596 (  0.031440)
  90   D  197      76.734000 1001.275460 (  0.190280)
  90   D  198      27.551000  414.043854 (  0.472470)

  91   D  199      10.606000  102.594669 (  1.000000)

  92   D  200       3.421700   14.168792 (  1.000000)

  93   D  201       1.137000    2.060584 (  1.000000)

  94   D  202       0.302000    0.202498 (  1.000000)

With thanks,

Dr. Tapan K. Ghanty
Theoretical Chemistry Section
Chemistry Division
Bhabha Atomic Research Centre
Trombay, Mumbai 400 085
India