Subject: Problems with DeFT program

From: [email-masked] (Delin Shen)
Date: Fri, 7 Jul 95 13:55:02 ADT

Dear Netters,

   We are currently installing DeFT program of Dr. St-Amant in several 
computer systems. we  came cross one section of the program that we think 
might has a minor mistake:

  subroutine delphidr.f

  >>130     call delphi(ndelphi,ncenters,nptcharges,ngrid,ngridby2,natomtype,
  >>131    &            iwkvec,epsilon,coord,wkvec(jf),coordptcharge,ptcharge,
  >>132    &            wkvec(ja),wkvec(jb),wkvec(jc),wkvec(jd),wkvec(je),
  >>133    &            wkvec(ig),wkvec(jh))
							  ^^
	  Should it be "jg" instead of "ig"?

  There also some other sections of the program that don't conform standard
Fortran. We sent Dr. St-Amant a message more than month ago about this and
haven't got any answers yet.

  We have reproduced all sample output. The problem we have right now
is a test run we did with benzene optimization using a fine and random grid:
D6h symmetry input gives nonsymmetrical result. Since it is optimization without
conserving the symmetry, we are not expecting output with D6h symmetry. What
bothers us is that C-H bond distances differ about 0.03 A.

  Any comments on these problems are appreciated.  Thank you.

  DeLin Shen
  Chemistry Department
  York University
  Ontario, Canada