ECP basis set for Samarium
- From: Yubo Fan <yubofan #*at*# guomai.sh.cn>
- Organization: Fudan University
- Subject: ECP basis set for Samarium
- 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
--
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Yubo Fan Email: yubofan #*at*# guomai.sh.cn
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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