Subject: Plotting basis functions

From: Roy Jensen <[email-masked]>
Date: Wed, 5 Feb 2003 09:17:08 -0800 (PST)

All

I am trying to plot the 6-31G basis functions for carbon along one
coordinate (eventually two for p functions).

'Trying' is the right word...

I am using the cartesian expression given in Levine, 5th, p 487, which
appears to be the general form of those found in other texts. The basis
set information comes from the EMSL library.

About the only thing that works is that all the functions go to zero at
large distance from the nucleus. Looking along one axis, the 1s (6G)
function looks correct. However, the 2s (3G) function has a probability
near zero at the nucleus while the 2p function does not have a zero
probability at the nucleus!

The 1s(6G), 2s(3G), and 2p(3G) _do not_ integrate to unity!?. They are
close, between 0.86 and 1.13, but this is too large for errors in the
integration routine (MathCad, from -5 a0 to 5 a0 along all coordinates).
As a check, the 1G functions do integrate to unity.

Any hints would be appreciated!

I presume the 6-31G set was not optimized on hydrogenic orbitals, but
shouldn't there be some resemblance?

Roy Jensen

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