One electron overlap integrals

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Just Got Here
Threads 1
Posts 2
Hi,

I believe I've found a problem with the printing of the overlap integrals. As suggested by [1], I tried both print "ao overlap" and print "overlap".

While the "overlap" version is more concise, it appears to be missing several non-zero entries (e.g. #1-#2 overlap of ~0.25):

Quote:overlap
====================================
Begin overlap 1-e integrals
====================================
1eov 7 C s 1 C s 0.00030276
1eov 8 C p 1 C s 0.00013634
1eov 9 C p 1 C s 0.00081417
1eov 17 C s 1 C s 0.00158642
1eov 18 C p 1 C s 0.00234748
1eov 19 C p 1 C s 0.00287577
1eov 26 C s 1 C s 0.00000058
...



Quote:ao overlap
global array: Temp Over[1:60,1:60], handle: -996

           1           2           3           4           5           6  
----------- ----------- ----------- ----------- ----------- -----------
1 1.00000 0.24836 -0.00000 -0.00000 0.00000 0.00000
2 0.24836 1.00000 0.00000 -0.00000 0.00000 0.00030
3 -0.00000 0.00000 1.00000 0.00000 0.00000 -0.00014
4 -0.00000 -0.00000 0.00000 1.00000 0.00000 -0.00081
5 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000
6 0.00000 0.00030 -0.00014 -0.00081 0.00000 1.00000
7 0.00030 0.02187 -0.00590 -0.03524 0.00000 0.24836
8 0.00014 0.00590 0.00661 -0.01021 0.00000 0.00000
9 0.00081 0.03524 -0.01021 -0.05268 0.00000 0.00000
...


You can find the files at:
https://github.com/ATenderholt/cclib/blob/update_nwchem/data/NWChem/basicNWChem6.5/dvb_sp_... (ao overlap)
https://github.com/ATenderholt/cclib/blob/update_nwchem/data/NWChem/basicNWChem6.5/dvb_sp_... (overlap)

Thanks,

Adam

Forum Vet
Threads 10
Posts 1583
Adam
The "overlap" printing is missing some matrix blocks since they are symmetry equivalent to others (that should be printed).
Anyhow, if you apply the patch below, all the element will be printed

http://www.nwchem-sw.org/images/Print1e.patch.gz

Here are the instructions for applyin the patch:

cd $NWCHEM_top/src
wget http://www.nwchem-sw.org/images/Print1e.patch.gz
gzip -d Print1e.patch
patch -p0 < Print1e.patch
cd ddscf
make
cd ..
make link

Forum Vet
Threads 10
Posts 1583
Adam
The "overlap" printing is missing some matrix blocks since they are symmetry equivalent to others (that should be printed).
Anyhow, if you apply the patch below, all the element will be printed

http://www.nwchem-sw.org/images/Print1e.patch.gz

Here are the instructions for applying the patch:

cd $NWCHEM_top/src
wget http://www.nwchem-sw.org/images/Print1e.patch.gz
gzip -d Print1e.patch
patch -p0 < Print1e.patch
cd ddscf
make
cd ..
make link

Just Got Here
Threads 1
Posts 2
Thanks for link to the patch. I agree that the some matrix blocks will not be printed if they are either symmetry equivalent or really small. However, both #1-#2 and #2-#1 are missing despite being ~0.25.


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