CCL: Lanthanum Basis sets + 28 Core ECP
- From: Mikael Johansson <mikael.johansson*o*helsinki.fi>
- Subject: CCL: Lanthanum Basis sets + 28 Core ECP
- Date: Fri, 9 Feb 2007 01:43:35 +0200 (EET)
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
*