Subject: [Q] MOPAC 93 POLAR problems

From: Ernst Wallenborn <[email-masked]>
Date: Thu, 01 Feb 96 10:24:49 0100

Hi there,

I'm trying to calculate molecular polarizabilities of medium sized
organic molecules with MOPAC 93. Typically an input deck would look
like that:

am1 polar
foo
bar
H   0.00000  0   0.00000  0   2.48400 0
C   0.00000  0   0.00000  0   1.39800 0
[...]

This works as long as i restrict the calculation to ground states
even with keywords like CISD.

However as soon as i specify ROOT=n (even with n==1) or EXCITED
the calculation fails, giving NaNs for all of the polarizabilities,
for example with

am1 polar(e=0) cisd c.i.=4 root=1 singlet

In MOPAC 6 polarizabilities used to be available for all states
and methods.

Am i doing something wrong or just something i'm not supposed
to do anyway?

-- 
-ernst wallenborn.

i'm not a bug.
i'm an undocumented feature.