Error in esp_grid_trace?
Andreas Hesselmann
andreas at theochem.uni-duesseldorf.de
Sun Feb 29 16:48:16 GMT 2004
Dear Molpro Support,
in subroutine esp_grid_trace (which evaluates 1-electron
properties on a grid) the 1-electron operator is read in
as a blocked triangular matrix while the subsequent
'traceq' needs blocked square matrices (I guess).
Is it an error?
(sorry, I can not support this hypothesis with numerical
results)
Best regards,
Andreas
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