Hi Edoapra,
I'm using version 6.8.
Below is the input file I used. What I observed is that the molden interface is having problems when dealing with basis that has d or higher orbitals.
start CH2
title "CH2 in pc-3 basis set"
geometry units au
symmetry c1
C 0 0 0
H 0 0 2.0955171492021
H 2.05055774410624 0 -0.43174652346195
end
basis
* library pc-3 file /opt/nwchem/data/libraries/
end
task dft energy
property
#vectors heat.movecs
moldenfile
molden_norm janpa
end
dft
xc slater 1.0 perdew81 1.0
iterations 100
convergence density 1.0e-4
grid xfine
mult 1
decomp
print "basis labels" "ao overlap" "convergence"
end
task dft property
print "total time" "ma stats"
Thanks,
Bikash
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