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Errors in calculating large molecules

Andrey Degtyarev
ad.dycost@gmail.com


Hi all,
There was a problem in calculating molecular clusters over ~100 atoms.

Firefly 8.2.0, IntelMPI

Text of error:
         ********************
         1 ELECTRON INTEGRALS
         ********************
FSF: fatal error no. 0x00020027 in sub WRITEREC on unit  10

ADDRESS 0x094DBF37 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

In this case, a cluster of 87 atoms is calculated normally, out of 135 this error is output.

This message contains the 3 kb attachment
[ Ti45O90_b3lyp5_6-31d,p.inp ]


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