Dummy-Xe

[Toni Kiljunen]

Hi there!
I have recently encountered a situation where I think the program performs
erroneously:
Consider for example the following input:
	***,Xe-Xe
	geometry={x,y;xe1;xe2,xe1,4.0;}
	basis={
	ECP,xe,ECP46MWB;
	SPDF,xe,ECP46MWB;c
	}
	hf;
	!occ,4,2,2,;closed,4,2,2,;
	!wf,16,1,0;

	dummy,xe1;
	hf;
	!occ,2,1,1,;closed,2,1,1,;
	!wf,8,1,0;
	---
The error is that for the dummy calculation the program still sets 16
electrons while the nuclear charge is correctly 8.

The very same input works correctly for other RG's (Kr,Ar).

Of course by uncommenting the input the 'nelec' is right, but the result
is however doubtful since the comparison with Gaussian98 yields very
different numbers, which does not happen for Ar and Kr.

I mean, also for the upper no-dummy calculation the resulting values
differ from G98. What makes the Xe-treatment so strange?

Regards,
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