Dear All,
Sometimes I get the subj. error while running relativistic computations, as follows:
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convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -14268.4248148144 -1.51D+04 3.70D-02 1.17D+00 347.8
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ga_get2eri: cannot allocate buf 1
------------------------------------------------------------------------
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current input line :
182: task dft energy
==
Some of the isomeric molecules do compute energy, but some others fail. What could be the reason, and how to workaround it? Thank you!
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With best regards,
Grigory Shamov
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