TURBOMOLE Users Forum

TURBOMOLE Modules => Aoforce and Numforce => Topic started by: Hauke on February 07, 2013, 07:46:13 PM

Title: "W A R N I N G : d2ixjz" in aoforce run - What does it mean and how to avoid it?
Post by: Hauke on February 07, 2013, 07:46:13 PM

A student I'm supervising gets the following warning in the output of aoforce (using TM Version 6.3.1)

Quote
CONSTRUCTING integral bounds

 setting up bound for integral derivative estimation

 increment for numerical differentiation : 0.00050000
 W A R N I N G : d2ixjz =-.845477195605E-07
 W A R N I N G : d2ixjz =-.293098357149E-05
 W A R N I N G : d2ixjz =-.151166357510E-05
 W A R N I N G : d2ixjz =-.321900444260E-05
 
 machine precision:   2.220446049250313E-016

the run continues and the frequencies look reasonable.

Can somebody tell me what this warning is about, if one should be concerned if one gets this warning and what to do to avoid it?

Thanks in advance.