Subject: ECP basis set for Samarium

From: Yubo Fan <[email-masked]>
Date: Tue, 12 Sep 2000 09:00:31 +0800

Hi, Everyone,

I have got an ECP basis set for Samarium recently. I don't know how to
use it in G98 input files. Could someone give me some help? Especially
the ECP part.

The basis set is:

Basis functions for Sm

  S 3 1.0
             6.477588000     -.563323000
             5.791813000      .961496000
             2.412584000    -1.349481000
  S 1 1.0
              .606601000     1.000000000
  S 1 1.0
              .300832000     1.000000000
  S 1 1.0
              .055202000     1.000000000
  S 1 1.0
              .025731000     1.000000000
  P 3 1.0
             4.026092000      .405992000
             3.045263000     -.822491000
              .720567000     1.215545000
  P 1 1.0
              .313021000     1.000000000
  P 1 1.0
              .097310000     1.000000000
  P 1 1.0
              .033798000     1.000000000
  D 3 1.0
             2.176192000     -.076284000
              .778621000      .385532000
              .323910000      .715687000
  D 1 1.0
              .131924000     1.000000000
  D 1 1.0
              .051322000     1.000000000
****

ECP for Sm

   SM          4   51
SM FIT G ECP
   1
   1      1.0            0.0
SM FIT S-G ECP
   2
   2      4.4735       125.808087
   2      2.2368        -6.169188
SM FIT P-G ECP
   2
   2      3.8294        86.294826
   2      1.9147        -1.686917
SM FIT D-G ECP
   2
   2      2.6882        40.149862
   2      1.3441        -0.140083
SM FIT F-G ECP
   1
   2      1.1741         8.925543

Sincerely

Y. Fan

--
=============================================================
Yubo Fan                         Email: [email-masked]
Organic Synthesis Lab
The Department of Chemistry
Fudan University                 Phone: 8621-65648139
No. 220 Handan Road              Fax:   8621-65641740
Shanghai, 200433
P. R. China
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