Subject: DeFT and 3rd row elements.

From: "Fred P. Arnold" <[email-masked]>
Date: Thu, 4 Sep 1997 11:55:25 -0500 (CDT)

Hello,

I've recently tried to build DeFT as available from the CCL Archives, and
run it using the DGauss basis sets (appropriately reformatted) on a
variety of molecules including PCl5, Cr(CO)6, SF6, etc.  Every time that I
put in any molecule containing other than 2nd row atoms (Li-Ne), the
program finds the initial energy, and then hits in error in MATINV (AMAX
<= 10^-30) and stops.  This is on an R5000 Indy, running Irix 6.2,
development kit version 7.1, o32 executables.  It also is not affected by
using the -static flag.  Any suggestions?

Secondly, as a general question, has anyone on the list actually done any
work on the DeFT code itself? (other than the author and his group)  Other
than the note concerning the erroneous parameter to delphi.f, I haven't
seen much traffic concerning this since its release. 

							-fred

                                          Frederick P. Arnold, Jr.  
  The University of Chicago:              Dept. of Chem., U. of Chicago 
     Where the End of the World Began.    5735 S. Ellis Ave             
                                          Chicago, IL 60637

---

From: "Dr. Bruno Manunza" <[email-masked]>
Date: Fri, 5 Sep 1997 00:30:52 +0100 (NFT)

> seen much traffic concerning this since its release. 
Dear Fred,
	I've build the DeFT on a RS6000 running AIX3.2.5 and recently 
started some calculation on copper. I had (have) hard problem on 
convergence but no message as the one you got. You may mail me your 
file(s) and I'll try with them. I also may try building the executable on 
a SGI O2 running IRIX Release 6.3 IP32 and check your files on it.
	Concerning elements other than 2nd row atoms (Li-Ne) I've converted 
the DGAUSS basis sets found in the CCL archive. DeFT seems to explicitly 
need also the XC auxiliary basis set which misses in the DGAUSS or other 
distributions. I've set the coefficients in the XC basis sets equal to 
1/3 the ones of the density auxiliary basis set. I've done this after 
inspecting the XC coefficients in the original DeFT basis set 
distribution. It seemed an undeclared rule. After doing this I've found 
that basis sets for most elements (others than Li-Ne) are archived at
ftp://ftp.caos.kun.nl/pub/misc/deft/
The XC auxiliary bs are also given in this distribution and are as those 
I computed. 
	So I'm curious to know how did you managed to get the XC aux. bs.

	Concerning your second question, I know that the DeFT code 
originated the DeMon code (or viceversa; it is not very well stated) 
which is handled at Montpellier (France) and Montreal by Salahub and 
coworkers (there is a web page at http://palladium.enscm.fr/ ).

	Also I'm not  aware of works done on or with the DeFT code apart 
from the author efforts. I know the code is implemented at the CAOS CAMM 
server in netherland but the server statistics shows null usage of the 
code. I'd like to know if any in the list use it or know about someone 
doing that.

Regards
Bruno

Dr Bruno Manunza
DISAABA (Dept. of Agricultural Environm. Sci)
University of Sassari
V.le Italia 39
07100 Sassari, ITALY
phone: 39 79 229215
fax:   39 79 229276
e-mail: [email-masked]
e-mail: [email-masked]
e-mail: [email-masked]
web: http://antas.agraria.uniss.it