Incomplete output of One- and Two-particle density matrices in MCSCF calculation


Just Got Here
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


Forum >> NWChem's corner >> General Topics