stuttgart ECP to Gaussian
- From: Jaouad El Bahraoui <bahraoui &$at$& cica.es>
- Subject: stuttgart ECP to Gaussian
- Date: Fri, 13 Feb 1998 14:04:02 +0100 (MET)
Hola a todos!
I would appreciate if somebody can give me some help in how can I change
the stuttgart Pseudopotencials format to the pseudopotencial Gaussian
format
many thanks.
ECPs for: Ag
Ag s ECP28MWB : 8 1 1.3
(8s7p6d)/[6s5p3d]-Basissatz zu PP. von Ref 12.
9.0884420 7.5407310 2.7940050 1.4801580
0.6538510 0.1244880 0.0492640 0.0160000
-1.9648132 2.7332194 0.1991148
Ag p ECP28MWB : 7 2 1.2 3.4
(8s7p6d)/[6s5p3d]-Basissatz zu PP. von Ref 12.
4.4512400 3.6752630 1.2912880 0.6525780
0.3670360 0.0756940 0.0237230
-6.0833780 6.4168543 0.7539735 0.2730597
Ag d ECP28MWB : 6 1 1.4
(8s7p6d)/[6s5p3d]-Basissatz zu PP. von Ref 12.
7.9947300 2.7847730 1.2097440 0.5053930
0.1988510 0.0660000
-0.0163876 0.2814107 0.4863264 0.3867258
*(***** end *******
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| Jaouad El-Bahraoui , Ph.D |
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| GMDM | Tel/Fax +34-58-243186 |
| Instituto de biotecnologia | jaouad &$at$& goliat.ugr.es |
| Universidad de Granada | bahraoui &$at$& cica.es |
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