From chemistry-request@ccl.net Thu Apr 25 09:51:27 1991
Date:     Thu, 25 Apr 91 08:13 CDT
From: <NEELY%AUDUCVAX.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU>
Subject:  molecular visualization on workstations
To: chemistry@ccl.net
Status: R

In response to D. Paithankar's request for information on
ball-&-stick displays on workstations:  the ab initio
code TURBOMOL, by Ahlrich & his group at Karlsruhe, comes
with a program that displays molecules.  The package was
written for unix-based workstations & can be obtained from
him.  I'm sorry I don't have his exact address (it's on
his papers) or his e-mail address.
Irene Newhouse

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

From chemistry-request@ccl.net Thu Apr 25 16:08:12 1991
Date:    Thu, 25 Apr 91 12:41:58 PDT
From: dario%qmc4.hepnet@Csa3.LBL.Gov
To: chemistry@ccl.net
Status: R

I need an EFFICIENT subroutine that computes the value of 
PSI, H PSI, DEL PSI  where PSI is a trial wavefunction expressed as
a Slater determinant (or more that one) given the basis set and the
MO coefficients to incorporate in a MonteCarlo program.
any Help ?  

   thanks       Dario Bressanini    

EMAIL:       LESTER2@UCBCMSA.BITNET
             rkowen@violet.berkeley.edu
             dario%qmc4@csa.lbl.gov