[molpro-user] Not a bug exactly but
Simmie, John
john.simmie at nuigalway.ie
Mon May 28 08:01:29 BST 2012
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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