PC GAMESS-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

This is not the error message at all! The purpose of this message is to control the convergence behavior of CPHF or CPKS procedure. When the error in the responce vector falls below requested threshold, the iterative CPHF solver stops iterate and consider results as converged. At this stage, it is possible to calculate polarizabilities. Thus, you can either safely ignore these messages looking only on the strings of printout containing information on alpha values, or to monitor them estimating how much time you'll need to get the final answer.

Best regards,
Alex


On Fri Apr 4 '08, Stephen Dutz wrote
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>Hi all,

>I am trying to calculate the hyperpolarizability of a few transition metal (Pt) compounds.  To do this I am using the LANL2DZ basis set.  After optimizing I perform a tdhf calculation to obtain the hyperpolarizability.  When I look at the output of the run, in the hyperpolarizability section it repeatedly prints "MAXIMUM RESPONSE VECTOR ERROR= ...".  I've tried searching online for this sort of error, however haven't found much.  Could someone please enlighten me as to why this is occurring, and perhaps how to fix it.  My input file is below.

>Thank you in advance!

>Steve