CCL: About TAPE21 file (ADF program)
- From: "Elizabeth Hernandez"
<ehernand/./ucalgary.ca>
- Subject: CCL: About TAPE21 file (ADF program)
- Date: Thu, 4 Oct 2007 11:01:19 -0400
Sent to CCL by: "Elizabeth Hernandez" [ehernand(-)ucalgary.ca]
Hi All,
The output file (from ADF program) prints the MOs expanded in CFs+SFOs, as in
the following example:
MOs expanded in CFs+SFOs
========================
MOs : 1 2
occup: 2.00 0.00
CF+SFO
1 0.5489 1.2122
2 0.5489 -1.2122
Now, my questions are:
Is it possible to find those coefficients somewhere in the generated TAPE21
file?
Or how to calculate them from the information stored in TAPE21?
Thanks,
Elizabeth