Is it possible to overcome the restriction to 32 active orbitals?
spuhler at chemie.uni-marburg.de
Thu Feb 14 12:10:38 GMT 2002
I tried to run a MRCI calculation with 42 active orbitals on a machine
which allows to use 64 bit integers, but the limit is obviously 32
active orbitals. I would like to know if it is possible to overcome this
restriction by configuring the program appropriately during the
compilation or if this limit is given by the 64bit architecture of the
hardware and therefore cannot be exceeded. (According to the user's
manual there is a restriction on 32 bit machines which is 16 active
orbitals. So it seems to be a similar situation!?)
Does anybody have an idea??
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