| 9:29:01 PM PST - Wed, Jan 21st 2015 |
|
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
|