From NWChem
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| 6:51:59 AM PDT - Thu, Jul 11th 2013 |
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Hi, Niri
Thanks for your reply.
I tried both.
For
scf
print "ao overlap"
end
It did print out the ao overlap matrix, but the precision is just 5 decimals. Are there any flag that can be turned on to increase the decimal number to 8.
For
scf
print "overlap"
end
It could print out the overlap integrals line by line, and the precision is good, 8 decimals.
But after perusal, I found it misses some overlap matrix elements, compared to the previous situation.
Can you give me some suggestion about this?
Quote:Niri Jul 10th 6:10 pmIf you want the ao overlap matrix, then
scf
print "ao overlap"
end
task scf |
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