From h8714031@hkuxa.hku.hk  Tue Mar  9 02:02:33 1993
From: h8714031@hkuxa.hku.hk (Mok Kam Wah)
Message-Id: <9303090619.AA12543@hkuxb.hku.hk>
Subject: About Spin-Orbit Calculation
To: chemistry@ccl.net (Computational Chemistry)
Date: Tue, 9 Mar 93 14:19:22 WST


Dear Sir,

     I want to calculate the spin-orbit constant of a doublet PI state. I have
uesd GAMESS (USA version) to evaluate the spin-orbit constant with the doublet
PI state represent by a CASSCF wavefunction. I got a zero but I know the 
experimental Spin-Orbit constant (SOC) of the state. 
Questions:
   1.) GAMESS manual said that:
       ' GAMESS can also compute the one electron portion of the "microscopic
         Breit-Pauli spin orbit operator". The two electron terms can be 
         approximately accounted for by means of effective nuclear charges.'

        What mistake I have made that lead to zero SOC?
        How to approximately evaluate the 'two electron terms' of the SOC by 
           means of effective nuclear charge?

    2.) Is there any Ab initio program package that can calculate the SOC?
        How to obtian it? 

    3.) Is there any authoritive articles on theoratical calculation of SOC?


Thanks a lot for your attention!!!

K.W.Mok
Email:h8714031@hkuxa.hku.hk
Chemistry Dept., University of Hong Kong.
        

From mealli@cacao.issecc.fi.cnr.it  Tue Mar  9 07:02:35 1993
Message-Id: <9303091217.AA21804@cacao.issecc.fi.cnr.it>
From: mealli@cacao.issecc.fi.cnr.it
To: chemistry@ccl.net
Subject: MO Theory Made Visible
Date: Tue Mar 09 11:23:12 1993


Dear Netters,
We are glad to announce that the package CACAO (Computer Aided Composition of
Atomic Orbitals) is now available for FTP transfers.
The programs perform EHMO calculations and allow to graphicize numerical
results on the screen of a PC. Interactively, the user can draw Interaction
or Walsh Diagrams or can make 3D representations of any MO and its components.
Also, the most important numerical values, including those of the Mulliken
Population Analysis, can be envisioned at any moment on the screen.
The philosophy of CACAO has been illustrated in the article "MO Theory Made
Visible" which appeared in J.Chem.Educ. 67 (1990) 399. Since then, many new
facilities have been introduced, including an automatic determination of the
MO symmetries.
The executable MS-DOS version is free of charge. Quotations for its usage are
welcome.
The authors are available for questions or suggestions.
Good luck!
Drs. Carlo Mealli and Davide M. Proserpio.
 
                         *****************
Two files CACAO.TXT and CACAOZIP:EXE can be retrieved with the following
procedure:
 FTP cacao.issecc.fi.cnr.it  or
 FTP 149.139.10.2 [username: anonymous, password: your e-mail address]
 
 First, "get" and read the ascii file cacao.txt.
 then, define the option "binary" and "get" the self-extracting file
 cacaozip.exe
 
Dr. Carlo Mealli
ISSECC, CNR
Via J.NARDI 39, 50132 Firenze, ITALY
e-mail: mealli@cacao.issecc.fi.cnr.it
Tel. 0039-55-2346653 (243990) - Fax 2478366 - Home 4492709



From gallion@auriga.rose.brandeis.edu  Tue Mar  9 05:52:25 1993
Date: Tue, 9 Mar 93 10:52:25 -0500
From: gallion@auriga.rose.brandeis.edu (steve gallion)
Message-Id: <9303091552.AA26720@auriga.rose.brandeis.edu>
To: chemistry@ccl.net
Subject: GROW Program Reference




  The GROW program reference I have is from a pre-print:

       J.B. Moon and W.J. Howe, Proteins, Struct. Funct. Genet.
       December 1991 Issue.

  Hope it is helpful.

  Steve Gallion
  gallion@mmd.com
       

From suwinski@gleto2.gliwice.edu.pl  Tue Mar  9 14:03:16 1993
Date: Tue, 09 Mar 1993 18:58:32 CET
From: suwinski@gleto2.gliwice.edu.pl
To: CHEMISTRY@ccl.net
Message-Id: <00969435.4B49BE60.14813@gleto2.gliwice.edu.pl>
Subject: Software-wanted


Dear Sirs.
I am interested in a graphics software to mopac or ampac programs.
If you can help me send me, please, suitable information on address given bellow.
Specially I am interested in programs to molecular orbitals drawing,
and to electrostatic potential mapping.
I can work on VAX or IBM PC under Windows 3.1 (or DOS 5.0)

Sincerely yours

Wojciech Szczepankiewicz
e-mail suwinski@gleto2.gliwice.edu.pl

p-mail
Wojciech Szczepankiewicz
Institute of Organic Chemisrty and Technology
Silesian Technical University
Krzywoustego 4
44-100 Gliwice
Poland