Problem in CRENBL ECP (Iron) data in EMSL

From NWChem

Viewed 349 times, With a total of 3 Posts
Jump to: navigation, search

Just Got Here
Threads 1
Posts 3
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

Forum Vet
Threads 9
Posts 1573
Hideo
Please have a look at P.A. Christiansen's web page. That's the source of the EMSL BSE data.
http://people.clarkson.edu/~pchristi/elements/Fe.html

Alternative URL
https://web.archive.org/web/20100206213312/http://people.clarkson.edu:80/~pchristi/element...

Just Got Here
Threads 1
Posts 3
Thank you very much for valuable info
Although the web data have "less" decimal digits compared to EMSL, the value is positive, 5.251981. If the contributor, Dr. David Feller, still remembers from where he exactly took the EMSL data, I would be very happy.

Anyway, I will try to assess both ECP data in my calculations.

Thank you.

Just Got Here
Threads 1
Posts 3
Prof. Christiansen kindly let me know the negative sign is a type setting error.


Forum >> BSE: Basis Set Exchange >> General BSE Topics



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC