[ghemical-devel] ESP plane + MPQC pbs

[Tommi Hassinen]

On Thu, 14 Oct 2004, Nicolas Saettel wrote:

> Hi,
> I compiled ghemical-1.01 with MPQC on a redhat 9.0 machine
> It seems to run fine except for a few pbs:
> - When I generate an ESP plane, I only see the blue axes and nothing
> else. Changing the lights doesn't bring it up (I have a black
> backgroud...). No fancy pictures like in the user manual!

Hi,

the planes are drawn using a transparency effect by default, and I guess
your system has troubles with transparency. Try turning it off like this:
modify the default command line which creates the plane

	add plane esp rb1 138.0 1.0 50 1 0.75

into this one:

	add plane esp rb1 138.0 1.0 50 0 0.75
				      ^^^
the 4th numeric parameter is a "transparency flag" and you should change
it into zero to disable the transparency effect.

> - The mpqc code is recognized since I see the options, but an energy
> calculation or a geometry optimization always gives "nan" numbers.
> Any hints?

I'm still using an old version of MPQC, v2.1.3, and it seems to work fine.
The "nan" numbers mean a serious numerical error (division by zero etc),
that's all I can say now.

Regards,

	Tommi