Subject: Gd (and Lanthanide) ECP's

From: [email-masked] (Gustavo A. Mercier, Jr.)
Date: Mon, 31 Jul 1995 08:38:55 -0500

Hi!

This is the response to my request for Gd (and Lanthanide) basis sets/ECP's.
Although an old fashion trip to the library was a bit more helpful than all
my electronic searches ;). Something to remember!

Cundari and Stevens J.Chem. Phys. 98(7) p. 5555-5565, 1993
ECP's with basis set for Lanthanides using the ECP form available
in many common gaussian programs, including HONDO and G9x.
Relativistic effects included in an average fashion.

Bachelet et. al. Phys. Rev. B 26(8) p. 4189, 1982.
Essentially the whole periodic table, but the form of the ECP is not
the one supported by gaussian programs, but one seen in Car - Parinello
programs using plane waves. The authors claim that the necessary
integrals for computations using gaussian functions can be generated
using numerical methods without much difficulty (?).

good luck!

Gustavo A. Mercier, Jr. M.D.-Ph.D.
NIH - LDRR
OD OIR LDRR
Building 10 Room B1N256
10 Center Dr MSC 1074
Bethesda, Maryland 20892-1074
phone: 301-402-3586, 301-496-1981
fax:      301-402-3216
e-mail: [email-masked]