Dear CCL'ers, I precede a
natural bond orbital calculation with NBO.3, but I get this message error:
Storage
needed:****** in NPA,****** in NBO (2500000 available) *** Not
enough core storage is available *** In same
time, I got the solution from "NBO3 program manual": "Note
that all NBO output is formatted to a maximum 80-character width for convenient
display on a computer terminal. The NBO heading echoes any requested keywords
(none for the present default cas ) and shows an estimate of the memory
requirements (in double precision words) for the separate steps of the NBO
process, compared to the total
allocated
memory available through your ESS process. Increase the memory allocated
to your ESS process if the estimated NBO requests exceed the available
storage." the application of this solution, to my ESS program, is the subject of this
message.
My ESS program is ADF. Laboratoire de Chimie et Chimie de
l’Environnement, Université de Batna 05000,
Algérie |