[molpro-user] Not a bug exactly but

[Andy May]

John,

Thanks for the report, Peter has made a bug report about the problem:

https://www.molpro.net/bugzilla/show_bug.cgi?id=3723

Best wishes,

Andy

On 28/05/12 08:01, Simmie, John wrote:
>
>   PROGRAM * HESSIAN
> Computing numerical hessian using default procedure for command
> CCSD(T)-F12B
>   Running default procedure: HF-SCF000  CCSD(T)-F12B
>    Numerically approximating hessian using central energy differences
> Task list generated. Total number of displacements:    545
>
>     54 tasks completed, CPU=144304.40 sec, Elapsed=151002.43 sec
>    108 tasks completed, CPU=288350.65 sec, Elapsed=301799.27 sec
>    162 tasks completed, CPU=432331.93 sec, Elapsed=452479.21 sec
>    216 tasks completed, CPU=576560.57 sec, Elapsed=603279.81 sec
>    270 tasks completed, CPU=720460.32 sec, Elapsed=753854.21 sec
>    324 tasks completed, CPU=864532.66 sec, Elapsed=904511.82 sec
>    378 tasks completed, CPU=********* sec, Elapsed=********* sec
>    432 tasks completed, CPU=********* sec, Elapsed=********* sec
>
> Time formatting in days:hours:minutes:seconds would allow an
> estimate of how much longer this calculation will run and enable me to
> persuade the powers that be to give me just a little more computer time?
>
> Emeritus Professor John Simmie::Combustion Chemistry Centre::NUI Galway,
> Ireland
>
>
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