running scalar ZORA with all electron basis sets for a fairly large
molecule, I get an error message:
Looking a little closer, it turns out that the error occurs in the fourth
or so SCF cycle, and the routine SORXR is called from some subroutine of
"emerge". Furthermore, it turns out that one element of the field to be
sorted (this is what SORXR does) appears to have an infinite value ("NaN").
This apparently leads to the error message. I should mention that I run the
precompiled IRIX62 ADF executables.
Thank you, Georg
P.S. I am reporting this to SCM directly also.
-- ============================================================== Dr. Georg Schreckenbach Tel: (USA)-505-667 7605 Theoretical Chemistry T-12 FAX: (USA)-505-665 3909 M.S. B268, Los Alamos National E-mail: schrecke_at_t12.lanl.gov Laboratory, Los Alamos, New Mexico, 87545, USA Internet: http://www.t12.lanl.gov/home/schrecke/ ***new location!*** ==============================================================Received on 1999-07-09 23:00:18
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