| 11:01:16 PM PDT - Tue, Apr 24th 2018 |
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Dear all,
I am comparing the CRENBL ECP data for Iron in EMSL and the original paper (M.M. Hurley et al. J. Chem. Phys. 84, 6840 (1986)). I noticed the EMSL data had more decimal digits than in the original paper. In addition, the sign of a p-ul potential coefficient for Iron is different; 5.25198078 is in the bottom line in the following EMSL ECP data, while -5.251981 in the original paper.
I am wondering which is correct and from which paper the EMSL data were taken.
FE 0
FE-ECP 2 10
d-ul potential
4
2 12.42240047 -3.92273593
2 37.31629944 -28.14956284
2 124.06909943 -71.93667603
1 435.19369507 -8.99319363
s-ul potential
6
2 3.44029999 -29.52211952
2 4.06059980 94.51435852
2 5.46460009 -185.51301575
2 7.53329992 213.25717163
1 4.66279984 1.00094295
0 28.74029922 3.35134506
p-ul potential
6
2 2.94460011 -19.13289261
2 3.48340011 62.18554688
2 4.66179991 -118.63009644
2 6.30060005 122.39747620
1 10.56540012 -1.59960997
0 21.84390068 5.25198078
Best wishes,
Hideo
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