NWChem-6.3 number of geometry steps off-by-one

[mbanck]

The geometry optimization output starts with step 0 in NWChem, but I think this step should be counted as well:

@ 0 -648.48659096 0.0D+00 0.03735 0.00694 0.00000 0.00000 67.7

Thus, the actual number of geometry steps would 20, not 19 for the NWChem-6.3 calculations (modulo the possible issues from #5)

[baoilleach]

Good catch. Numbering things from 0 is dumb though. I just want to put that
on the record. :-)

• Noel

On 5 January 2014 15:42, Michael Banck notifications@github.com wrote:

The geometry optimization output starts with step 0 in NWChem, but I think
this step should be counted as well:

@ 0 -648.48659096 0.0D+00 0.03735 0.00694 0.00000 0.00000 67.7

Thus, the actual number of geometry steps would 20, not 19 for the
NWChem-6.3 calculations (modulo the possible issues from #5#5
)

—
Reply to this email directly or view it on GitHubhttps://github.com//issues/6
.