CCL: proper RI-JK citation
- From: "Neese, Frank"
<frank.neese---cec.mpg.de>
- Subject: CCL: proper RI-JK citation
- Date: Sun, 13 Jan 2013 20:25:56 +0000
Sent to CCL by: "Neese, Frank" [frank.neese|-|cec.mpg.de]
Dear Timofii,
The earliest paper I know that does the Hartree-Fock exchange with RI is by
Kendall and Früchtl but I do not recall where it was published. It must
have been around the mid/end 1990s.
I have investigated the subject in 2000 and the results are in my habilitation
thesis from 2001 but never appeared in the literature. The 2003 paper that you
mentioned has nothing on the exchange part and hence is only on J, not on K.
The Weigend paper was excellent and probably the first to demonstrate
efficiency.
Our later paper from 2009, while being based on the earlier work, did
practically the same as Weigend and we take no credit for origrinality. The
scope of the paper was different. If you, however, want to specifically
reference the Orca implementation, this is a correct reference.
All the best,
Sincerely yours,
Frank Neese
Am 13.01.2013 um 19:59 schrieb "Tymofii Nikolaienko
tim_mail%x%ukr.net" <owner-chemistry,ccl.net>:
>
> Sent to CCL by: Tymofii Nikolaienko [tim_mail*|*ukr.net]
> Dear CCLers!
>
> Could someone kindly help me and provide proper citation for the paper
introducing
> the "RI-JK" resolution-of-identity algorithm in the form as it is
implemented in Orca 2.9 ?
>
> My own findings are:
> a) F. Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002),
> b) Neese F., J. Comp. Chem., 24, 1740–1747 (2003),
> c) S. Kossmann and F. Neese, Chem. Phys. Lett. 481, 240 (2009),
> but I'm not sure that any of these papers describe _exactly_ the algorithm
used in Orca.
>
> Thank you in advance!
>
> Yours sincerely
> Tymofiihttp://www.ccl.net/chemistry/sub_unsub.shtml>
>