From chemistry-request@ccl.net Thu Apr 25 15:40:11 1991
Date:         Thu, 25 Apr 91 13:06:17 EST
From: "Mr. Mingzuo Shen" <SHEN%CCQC@uga.cc.uga.edu>
Subject:      Roothaan's a and b coupling constants for d^n atoms
To: chemistry@ccl.net
Status: R

Hello,

    I am trying to use existing programs to calculate the SCF total
electronic energy for the Re atom, which in its ground state should have
a d^5 configuratin. The program I am using needs Roothaans's
a and b parameters, but I do not know where I can find them.

    In 1960 (Rev. Mod. Phys. 1960, 32, 179) Roothaan gave these constants
for all the p^n configrations (from p^1 Li to P^5 F). For example, for the
4S state of the N atom, a = 1, b = 2. The program I am using does not
automatically assign these.

    Thanks in advance for pointers!

Sincerely,
Mingzuo Shen