Dear NWChem community,
I ran a calculation using NWChem 6.5 with the following input:
start h-he-h-mcscf
echo
title "HF H-He-H"
print none
basis
* library def2-tzvp
end
geometry noautoz
symmetry c2
h 0 0 -3.5
he 0 0 0
h 0 0 3.5
end
task scf
title "MCSCF H-He-H"
print debug
mcscf
active 18
actelec 4
multiplicity 1
end
task mcscf
The output active space one-particle density matrix then misses some elements (see code below):
17 18
1 -0.0000 -0.0000
2 -0.0000 0.0000
3 -0.0000 -0.0000
4 0.0000 -0.0000
5 -0.0000 0.0000
8 -0.0000 0.0000
9 0.0000 -0.0000
10 0.0000 -0.0000
15 -0.0000 0.0000
16 -0.0000 0.0000
17 0.0000 -0.0000
18 -0.0000 0.0000
As you can see, the (6, 17), (6, 18), (7, 17), (7, 18) and so on elements are not printed. The same elements are also missing in the two-particle density matrices. I only had this in this special case. In all other cases I tested, the matrices are output correctly. Is that a bug? And if it is, how can i fix it.
Thank you
Regards
Frank
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