From NWChem
You are viewing a single post from the thread title above
|
|
|
Clicked A Few Times
Threads 12
Posts 18
|
|
| 1:01:32 PM PDT - Thu, Jul 11th 2013 |
|
Hi, Huub
Thanks for your reply.
I code up a small parser to scan the output from "print "overlap"" line by line to store the overlap integrals into a matrix. Then when I printed it out, I found that the diagonal elements are not all one. Some are non-zero and less-than-one values, which means the original atomic orbitals are not normalized. Some are zeros, which means it misses from output.
For those non-zero and less-than-one values, they can be confirmed by the output from "print "ao overlap"". For those zero values, they are actually ones in the output from "print "ao overlap""
Can you offer some hints about this?
Quote:Huub Jul 11th 11:03 amHi Alexx,
with
scf
print "overlap"
end
the code will print only the non-zero overlap integrals. So indeed you are right in that not all integrals are printed. But the ones that are not printed are smaller than 1.0e-8.
Huub |
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
