Subject: Gaussian quirks

From: [email-masked] (Dave Young)
Date: Wed, 26 Jan 94 08:10:45 -0500

Hi,

	I'm sure many of the subscribers to this list are fluent users
of the Gaussian XX programs.  Although these are wonderful programs,
the number of revsions and authors has created a number of places
where the manual is either wrong or too vague. 

	I don't mean to offend the authors.  I couldn't keep on top
of that volume of code either.

	However, my question is this does anyone have a compilation
of the various work arounds for these quirks?  Following are two
that I have found.

1.  In order to request a tighter convergence criteria, the command
"conv=7" for 10**-7 convergence doesn't work in our version, but the
command "iop(5/6=7)" will have the same result.

2.  When doing a CISD calculation, the command "pop=no" does not give
a complete set of natural orbitals with occupation numbers.  (By complete
set, I desire all orbitals with non-zero occupations.)  However, if 
you are creating a cube file from a CI calculation and have the
commands "pop=no density=ci cubedensity=density" THEN you get the
natural orbitals.

	Please send comments directly to me [email-masked]
and I will summarize for the list.

				Dave Young
				[email-masked]
				youngdc@msucem