From owner-chemistry@ccl.net Thu Feb  8 19:32:01 2007
From: "Mikael Johansson mikael.johansson++helsinki.fi" <owner-chemistry-*-server.ccl.net>
To: CCL
Subject: CCL: Lanthanum Basis sets + 28 Core ECP
Message-Id: <-33565-070208192944-15235-L6/squ2cTO7JKhqREP/lDA-*-server.ccl.net>
X-Original-From: Mikael Johansson <mikael.johansson*o*helsinki.fi>
Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed
Date: Fri, 9 Feb 2007 01:43:35 +0200 (EET)
MIME-Version: 1.0


Sent to CCL by: Mikael Johansson [mikael.johansson*helsinki.fi]

Hello!

On Thu, 8 Feb 2007, CCL CCL computationalchemist##gmail.com wrote:

> I'm Looking for a basis set and ecp, that supports 28 core and 21 active
> electrons for lanthanum to be used in turbomole calculations. Is there any
> that you come across. If so, please keep me informed.

A 28 e core ECP can be found in X. Cao, M. Dolg, J. Chem. Phys. 115 (2001) 
7348-7355. I copy/pasted in in TM format below. No EHT, though.

Have a nice day,
     Mikael J.
     http://www.iki.fi/~mpjohans/


*
la ecp-28-mwb-2001
# la    (14s13p10d8f6g) / [10s8p5d4f3g]     {5111111111/61111111/61111/5111/411}
# X. Cao, M. Dolg, J. Chem. Phys. 115 (2001) 7348-7355
*
     5  s
        60228.6130         0.300000000E-05
        7142.41900         0.350000000E-04
        1034.30510         0.329000000E-03
        563.442700        -0.106000000E-03
        123.553200         0.328000000E-02
     1  s
        34.5544000          1.00000000
     1  s
        24.6330000          1.00000000
     1  s
        11.2660000          1.00000000
     1  s
        2.90620000          1.00000000
     1  s
        1.54330000          1.00000000
     1  s
       0.567200000          1.00000000
     1  s
       0.253900000          1.00000000
     1  s
       0.467000000E-01      1.00000000
     1  s
       0.200000000E-01      1.00000000
     6  p
        3966.35470         0.400000000E-05
        1143.92800         0.330000000E-04
        446.997700         0.340000000E-04
        229.546600         0.362000000E-03
        27.3267000        -0.713600000E-02
        19.4864000         0.206654000
     1  p
        13.9024000          1.00000000
     1  p
        4.23610000          1.00000000
     1  p
        2.29360000          1.00000000
     1  p
        1.12580000          1.00000000
     1  p
       0.527900000          1.00000000
     1  p
       0.229200000          1.00000000
     1  p
       0.800000000E-01      1.00000000
     6  d
        367.715700         0.740000000E-04
        113.576800         0.612000000E-03
        33.5588000         0.768700000E-02
        14.4198000        -0.765100000E-01
        7.31590000         0.151754000
        3.94830000         0.421873000
     1  d
        2.01500000          1.00000000
     1  d
       0.958100000          1.00000000
     1  d
       0.310900000          1.00000000
     1  d
       0.954000000E-01      1.00000000
     5  f
        124.797100         0.115000000E-02
        43.9427000         0.143330000E-01
        19.2668000         0.625940000E-01
        8.48930000         0.164000000
        3.76720000         0.285863000
     1  f
        1.59020000          1.00000000
     1  f
       0.609800000          1.00000000
     1  f
       0.197300000          1.00000000
     4  g
        19.2668000        -0.211800000E-02
        8.48930000         0.267090000E-01
        3.76720000        -0.296670000E-01
        1.59020000         0.282785000
     1  g
       0.609800000          1.00000000
     1  g
       0.197300000          1.00000000
*
#############################################################################
$ecp
*
la ecp-28-mwb-2001
# X. Cao, M. Dolg, J. Chem. Phys. 115 (2001) 7348-7355
*
    ncore =  28   lmax =   5
h
         0.00000000   2          1.00000000
s-h
       585.20195300   2         19.44141800
p-h
       330.10951000   2         16.01635300
d-h
       186.05823200   2         15.12825900
f-h
       -49.43335200   2         23.10387500
g-h
       -20.12302000   2         15.63902000
*